PubChemLite - 5-(2-chloro-1,2-difluoroethenyl)-2'-deoxy-(e)uridine (C11H11ClF2N2O5)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C(=C(/F)\Cl)/F)CO)O

InChI

InChI=1S/C11H11ClF2N2O5/c12-9(14)8(13)4-2-16(11(20)15-10(4)19)7-1-5(18)6(3-17)21-7/h2,5-7,17-18H,1,3H2,(H,15,19,20)/b9-8-/t5-,6+,7+/m0/s1

InChIKey

GQHZVWDYOPVASP-RUKNSNNVSA-N

Compound name

5-[(E)-2-chloro-1,2-difluoroethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-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]+	325.03975	163.2
[M+Na]+	347.02169	172.8
[M-H]-	323.02519	162.3
[M+NH4]+	342.06629	174.2
[M+K]+	362.99563	167.9
[M+H-H2O]+	307.02973	155.5
[M+HCOO]-	369.03067	171.2
[M+CH3COO]-	383.04632	196.9
[M+Na-2H]-	345.00714	160.5
[M]+	324.03192	160.9
[M]-	324.03302	160.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

325.03975

163.2

[M+Na]+

347.02169

172.8

[M-H]-

323.02519

162.3

[M+NH4]+

342.06629

174.2

[M+K]+

362.99563

167.9

[M+H-H2O]+

307.02973

155.5

[M+HCOO]-

369.03067

171.2

[M+CH3COO]-

383.04632

196.9

[M+Na-2H]-

345.00714

160.5

[M]+

324.03192

160.9

[M]-

324.03302

160.9

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

5-(2-chloro-1,2-difluoroethenyl)-2'-deoxy-(e)uridine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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