PubChemLite - 115365-35-0 (C13H18ClN2O9P)

Structural Information

Molecular Formula

SMILES

COC(=O)P(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)CCCl

InChI

InChI=1S/C13H18ClN2O9P/c1-23-13(20)26(21,22)25-8-4-10(24-9(8)6-17)16-5-7(2-3-14)11(18)15-12(16)19/h5,8-10,17H,2-4,6H2,1H3,(H,21,22)(H,15,18,19)/t8-,9+,10+/m0/s1

InChIKey

CHYBWRIWMBQKNC-IVZWLZJFSA-N

Compound name

[(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-methoxycarbonylphosphinic acid

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]+	413.05113	181.3
[M+Na]+	435.03307	188.4
[M-H]-	411.03657	182.0
[M+NH4]+	430.07767	188.9
[M+K]+	451.00701	187.0
[M+H-H2O]+	395.04111	172.8
[M+HCOO]-	457.04205	196.0
[M+CH3COO]-	471.05770	212.6
[M+Na-2H]-	433.01852	179.5
[M]+	412.04330	187.6
[M]-	412.04440	187.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.05113

181.3

[M+Na]+

435.03307

188.4

[M-H]-

411.03657

182.0

[M+NH4]+

430.07767

188.9

[M+K]+

451.00701

187.0

[M+H-H2O]+

395.04111

172.8

[M+HCOO]-

457.04205

196.0

[M+CH3COO]-

471.05770

212.6

[M+Na-2H]-

433.01852

179.5

[M]+

412.04330

187.6

[M]-

412.04440

187.6

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

115365-35-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe