CID 165254

4604-85-7

Structural Information

Molecular Formula
C9H7N7O2S
SMILES
CC1=NC(=C(N1)[N+](=O)[O-])SC2=NC=NC3=C2NC=N3
InChI
InChI=1S/C9H7N7O2S/c1-4-14-7(16(17)18)9(15-4)19-8-5-6(11-2-10-5)12-3-13-8/h2-3H,1H3,(H,14,15)(H,10,11,12,13)
InChIKey
RIUYBKDQNBLHND-UHFFFAOYSA-N
Compound name
6-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

277.0382 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.045476 154.3
[M+Na]+ 300.027418 165.8
[M-H]- 276.030924 154.7
[M+NH4]+ 295.072023 165.8
[M+K]+ 316.001358 155.9
[M+H-H2O]+ 260.035460 150.8
[M+HCOO]- 322.036401 168.7
[M+CH3COO]- 336.052051 185.6
[M+Na-2H]- 298.012866 160.2
[M]+ 277.03765142 154.3
[M]- 277.03874858 154.3
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

patents stripe