CID 131769952

6-thioxanthylic acid

Structural Information

Molecular Formula
C10H13N4O8PS
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.01917 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.02645 179.6
[M+Na]+ 403.00839 184.9
[M+NH4]+ 398.05299 179.5
[M+K]+ 418.98233 190.0
[M-H]- 379.01189 174.5
[M+Na-2H]- 400.99384 175.7
[M]+ 380.01862 178.3
[M]- 380.01972 178.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.