PubChemLite - Chembl308702 (C11H13ClN2O5S)

Structural Information

Molecular Formula

SMILES

C1=C(C(=O)NC(=O)N1[C@@H]2[C@H]([C@@H]([C@H](S2)CO)O)O)/C=C/Cl

InChI

InChI=1S/C11H13ClN2O5S/c12-2-1-5-3-14(11(19)13-9(5)18)10-8(17)7(16)6(4-15)20-10/h1-3,6-8,10,15-17H,4H2,(H,13,18,19)/b2-1+/t6-,7-,8+,10+/m1/s1

InChIKey

SBDDHCFEHJZNAR-WJDCWECUSA-N

Compound name

5-[(E)-2-chloroethenyl]-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-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]+	321.03066	166.5
[M+Na]+	343.01260	176.6
[M-H]-	319.01610	166.5
[M+NH4]+	338.05720	179.3
[M+K]+	358.98654	169.2
[M+H-H2O]+	303.02064	161.6
[M+HCOO]-	365.02158	172.9
[M+CH3COO]-	379.03723	192.3
[M+Na-2H]-	340.99805	162.9
[M]+	320.02283	167.7
[M]-	320.02393	167.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.03066

166.5

[M+Na]+

343.01260

176.6

[M-H]-

319.01610

166.5

[M+NH4]+

338.05720

179.3

[M+K]+

358.98654

169.2

[M+H-H2O]+

303.02064

161.6

[M+HCOO]-

365.02158

172.9

[M+CH3COO]-

379.03723

192.3

[M+Na-2H]-

340.99805

162.9

[M]+

320.02283

167.7

[M]-

320.02393

167.7

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

Chembl308702

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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