CID 2265

Azathioprine

Structural Information

Molecular Formula
C9H7N7O2S
SMILES
CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-]
InChI
InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)
InChIKey
LMEKQMALGUDUQG-UHFFFAOYSA-N
Compound name
6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

15875
References

17923
Patents

277.0382 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.045476 155.0
[M+Na]+ 300.027418 166.9
[M-H]- 276.030924 156.7
[M+NH4]+ 295.072023 167.2
[M+K]+ 316.001358 157.9
[M+H-H2O]+ 260.035460 151.1
[M+HCOO]- 322.036401 170.8
[M+CH3COO]- 336.052051 188.1
[M+Na-2H]- 298.012866 161.0
[M]+ 277.03765142 156.7
[M]- 277.03874858 156.7
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