CID 175771

Methazathioprine

Structural Information

Molecular Formula
C10H9N7O2S
SMILES
CC1=NC(=C(N1C)SC2=NC=NC3=C2NC=N3)[N+](=O)[O-]
InChI
InChI=1S/C10H9N7O2S/c1-5-15-8(17(18)19)10(16(5)2)20-9-6-7(12-3-11-6)13-4-14-9/h3-4H,1-2H3,(H,11,12,13,14)
InChIKey
WZWQYDFRODCCDY-UHFFFAOYSA-N
Compound name
6-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

291.05383 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.061106 160.6
[M+Na]+ 314.043048 172.8
[M-H]- 290.046554 162.4
[M+NH4]+ 309.087653 172.4
[M+K]+ 330.016988 163.5
[M+H-H2O]+ 274.051090 156.8
[M+HCOO]- 336.052031 176.0
[M+CH3COO]- 350.067681 192.1
[M+Na-2H]- 312.028496 165.4
[M]+ 291.05328142 162.9
[M]- 291.05437858 162.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe