PubChemLite - 1-(5-{[(5-chloro-4-methyl-2-oxido-4h-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl}-2,5-dihydrofuran-2-yl)-5-methylpyrimidine-2,4(1h,3h)-dione (C18H18ClN2O7P)

Structural Information

Molecular Formula

SMILES

CC1C2=C(C=CC=C2Cl)OP(=O)(O1)OC[C@@H]3C=C[C@@H](O3)N4C=C(C(=O)NC4=O)C

InChI

InChI=1S/C18H18ClN2O7P/c1-10-8-21(18(23)20-17(10)22)15-7-6-12(26-15)9-25-29(24)27-11(2)16-13(19)4-3-5-14(16)28-29/h3-8,11-12,15H,9H2,1-2H3,(H,20,22,23)/t11?,12-,15+,29?/m0/s1

InChIKey

VNNRNHSLBICHPY-GZGYSEBTSA-N

Compound name

1-[(2R,5S)-5-[(5-chloro-4-methyl-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]+	441.06130	197.5
[M+Na]+	463.04324	208.2
[M-H]-	439.04674	206.2
[M+NH4]+	458.08784	205.5
[M+K]+	479.01718	207.1
[M+H-H2O]+	423.05128	186.7
[M+HCOO]-	485.05222	212.6
[M+CH3COO]-	499.06787	224.8
[M+Na-2H]-	461.02869	196.2
[M]+	440.05347	205.1
[M]-	440.05457	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.06130

197.5

[M+Na]+

463.04324

208.2

[M-H]-

439.04674

206.2

[M+NH4]+

458.08784

205.5

[M+K]+

479.01718

207.1

[M+H-H2O]+

423.05128

186.7

[M+HCOO]-

485.05222

212.6

[M+CH3COO]-

499.06787

224.8

[M+Na-2H]-

461.02869

196.2

[M]+

440.05347

205.1

[M]-

440.05457

205.1

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

1-(5-{[(5-chloro-4-methyl-2-oxido-4h-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl}-2,5-dihydrofuran-2-yl)-5-methylpyrimidine-2,4(1h,3h)-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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