6-thioxanthylic acid (C10H13N4O8PS)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(N1[C@H]3C(C([C@H](O3)C(O)P(=O)(O)O)O)O)NC(=O)NC2=S

InChI

InChI=1S/C10H13N4O8PS/c15-3-4(16)8(22-5(3)9(17)23(19,20)21)14-1-11-2-6(14)12-10(18)13-7(2)24/h1,3-5,8-9,15-17H,(H2,19,20,21)(H2,12,13,18,24)/t3?,4?,5-,8+,9?/m0/s1

InChIKey

GRTRLPZIJODDLV-BQGLTYQTSA-N

Compound name

[[(2S,5R)-3,4-dihydroxy-5-(2-oxo-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]-hydroxymethyl]phosphonic 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]+	381.026446	178.1
[M+Na]+	403.008388	185.5
[M-H]-	379.011894	173.5
[M+NH4]+	398.052993	184.0
[M+K]+	418.982328	182.7
[M+H-H2O]+	363.016430	171.4
[M+HCOO]-	425.017371	186.6
[M+CH3COO]-	439.033021	200.6
[M+Na-2H]-	400.993836	174.1
[M]+	380.01862142	177.7
[M]-	380.01971858	177.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.026446

178.1

[M+Na]+

403.008388

185.5

[M-H]-

379.011894

173.5

[M+NH4]+

398.052993

184.0

[M+K]+

418.982328

182.7

[M+H-H2O]+

363.016430

171.4

[M+HCOO]-

425.017371

186.6

[M+CH3COO]-

439.033021

200.6

[M+Na-2H]-

400.993836

174.1

[M]+

380.01862142

177.7

[M]-

380.01971858

177.7

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

6-thioxanthylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe