CID 131770020

S-methylazathioprine

Structural Information

Molecular Formula
C10H10N7O2S
SMILES
CN1C=NC(=C1[S+](C)C2=NC=NC3=C2NC=N3)[N+](=O)[O-]
InChI
InChI=1S/C10H10N7O2S/c1-16-5-15-8(17(18)19)10(16)20(2)9-6-7(12-3-11-6)13-4-14-9/h3-5H,1-2H3,(H,11,12,13,14)/q+1
InChIKey
CAGKKYGOGIIIDP-UHFFFAOYSA-N
Compound name
methyl-(3-methyl-5-nitroimidazol-4-yl)-(7H-purin-6-yl)sulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.06168 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.06896 159.3
[M+Na]+ 315.05090 169.6
[M-H]- 291.05440 161.2
[M+NH4]+ 310.09550 170.2
[M+K]+ 331.02484 155.8
[M+H-H2O]+ 275.05894 157.8
[M+HCOO]- 337.05988 173.2
[M+CH3COO]- 351.07553 185.8
[M+Na-2H]- 313.03635 166.9
[M]+ 292.06113 158.9
[M]- 292.06223 158.9
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.