PubChemLite - (e)-1-(beta-d-arabinofuranosyl)-5-(2-carboxyvinyl)-2-thiouracil (C12H14N2O7S)

Structural Information

Molecular Formula

SMILES

C1=C(C(=O)NC(=S)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)/C=C/C(=O)O

InChI

InChI=1S/C12H14N2O7S/c15-4-6-8(18)9(19)11(21-6)14-3-5(1-2-7(16)17)10(20)13-12(14)22/h1-3,6,8-9,11,15,18-19H,4H2,(H,16,17)(H,13,20,22)/b2-1+/t6-,8-,9+,11-/m1/s1

InChIKey

KJLHWDZNPUFREO-QPNFFZHTSA-N

Compound name

(E)-3-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]prop-2-enoic 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]+	331.05948	171.2
[M+Na]+	353.04142	179.2
[M-H]-	329.04492	170.3
[M+NH4]+	348.08602	180.2
[M+K]+	369.01536	174.2
[M+H-H2O]+	313.04946	165.3
[M+HCOO]-	375.05040	178.9
[M+CH3COO]-	389.06605	195.1
[M+Na-2H]-	351.02687	167.1
[M]+	330.05165	171.2
[M]-	330.05275	171.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.05948

171.2

[M+Na]+

353.04142

179.2

[M-H]-

329.04492

170.3

[M+NH4]+

348.08602

180.2

[M+K]+

369.01536

174.2

[M+H-H2O]+

313.04946

165.3

[M+HCOO]-

375.05040

178.9

[M+CH3COO]-

389.06605

195.1

[M+Na-2H]-

351.02687

167.1

[M]+

330.05165

171.2

[M]-

330.05275

171.2

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

(e)-1-(beta-d-arabinofuranosyl)-5-(2-carboxyvinyl)-2-thiouracil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe