PubChemLite - Thio-aicar (C9H15N4O7PS)

Structural Information

Molecular Formula

SMILES

C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=S)N

InChI

InChI=1S/C9H15N4O7PS/c10-7-4(8(11)22)12-2-13(7)9-6(15)5(14)3(20-9)1-19-21(16,17)18/h2-3,5-6,9,14-15H,1,10H2,(H2,11,22)(H2,16,17,18)/t3-,5-,6-,9-/m1/s1

InChIKey

ICVRYQWTGDCSSQ-UUOKFMHZSA-N

Compound name

[(2R,3S,4R,5R)-5-(5-amino-4-carbamothioylimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

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]+	355.04720	171.6
[M+Na]+	377.02914	176.2
[M-H]-	353.03264	170.1
[M+NH4]+	372.07374	180.9
[M+K]+	393.00308	175.2
[M+H-H2O]+	337.03718	163.5
[M+HCOO]-	399.03812	186.6
[M+CH3COO]-	413.05377	206.5
[M+Na-2H]-	375.01459	166.6
[M]+	354.03937	170.3
[M]-	354.04047	170.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.04720

171.6

[M+Na]+

377.02914

176.2

[M-H]-

353.03264

170.1

[M+NH4]+

372.07374

180.9

[M+K]+

393.00308

175.2

[M+H-H2O]+

337.03718

163.5

[M+HCOO]-

399.03812

186.6

[M+CH3COO]-

413.05377

206.5

[M+Na-2H]-

375.01459

166.6

[M]+

354.03937

170.3

[M]-

354.04047

170.3

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

Thio-aicar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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