PubChemLite - 1-[(2r,5s)-5-[[4-(dichloromethyl)-2-oxo-4h-1,3,2$l^{5}-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione (C18H17Cl2N2O7P)

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

InChI

InChI=1S/C18H17Cl2N2O7P/c1-10-8-22(18(24)21-17(10)23)14-7-6-11(27-14)9-26-30(25)28-13-5-3-2-4-12(13)15(29-30)16(19)20/h2-8,11,14-16H,9H2,1H3,(H,21,23,24)/t11-,14+,15?,30?/m0/s1

InChIKey

ZCEIGMROYJJQEA-PUFDXKOTSA-N

Compound name

1-[(2R,5S)-5-[[4-(dichloromethyl)-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-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]+	475.02233	199.6
[M+Na]+	497.00427	209.4
[M-H]-	473.00777	207.5
[M+NH4]+	492.04887	206.6
[M+K]+	512.97821	208.2
[M+H-H2O]+	457.01231	189.5
[M+HCOO]-	519.01325	208.9
[M+CH3COO]-	533.02890	228.1
[M+Na-2H]-	494.98972	197.7
[M]+	474.01450	207.6
[M]-	474.01560	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.02233

199.6

[M+Na]+

497.00427

209.4

[M-H]-

473.00777

207.5

[M+NH4]+

492.04887

206.6

[M+K]+

512.97821

208.2

[M+H-H2O]+

457.01231

189.5

[M+HCOO]-

519.01325

208.9

[M+CH3COO]-

533.02890

228.1

[M+Na-2H]-

494.98972

197.7

[M]+

474.01450

207.6

[M]-

474.01560

207.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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