PubChemLite - 5-methyl-1-[(2r,5s)-5-[[2-oxo-4-(trichloromethyl)-4h-1,3,2$l^{5}-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione (C18H16Cl3N2O7P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP3(=O)OC(C4=CC=CC=C4O3)C(Cl)(Cl)Cl

InChI

InChI=1S/C18H16Cl3N2O7P/c1-10-8-23(17(25)22-16(10)24)14-7-6-11(28-14)9-27-31(26)29-13-5-3-2-4-12(13)15(30-31)18(19,20)21/h2-8,11,14-15H,9H2,1H3,(H,22,24,25)/t11-,14+,15?,31?/m0/s1

InChIKey

MEEHEKJQPQGIBQ-DZZJVVEWSA-N

Compound name

5-methyl-1-[(2R,5S)-5-[[2-oxo-4-(trichloromethyl)-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	508.98335	204.4
[M+Na]+	530.96529	214.6
[M-H]-	506.96879	211.4
[M+NH4]+	526.00989	210.6
[M+K]+	546.93923	213.3
[M+H-H2O]+	490.97333	195.0
[M+HCOO]-	552.97427	207.7
[M+CH3COO]-	566.98992	231.0
[M+Na-2H]-	528.95074	204.3
[M]+	507.97552	212.5
[M]-	507.97662	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.98335

204.4

[M+Na]+

530.96529

214.6

[M-H]-

506.96879

211.4

[M+NH4]+

526.00989

210.6

[M+K]+

546.93923

213.3

[M+H-H2O]+

490.97333

195.0

[M+HCOO]-

552.97427

207.7

[M+CH3COO]-

566.98992

231.0

[M+Na-2H]-

528.95074

204.3

[M]+

507.97552

212.5

[M]-

507.97662

212.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

5-methyl-1-[(2r,5s)-5-[[2-oxo-4-(trichloromethyl)-4h-1,3,2$l^{5}-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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