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]+ 278.04548 152.4
[M+Na]+ 300.02742 165.6
[M+NH4]+ 295.07202 157.8
[M+K]+ 316.00136 165.6
[M-H]- 276.03092 153.1
[M+Na-2H]- 298.01287 157.6
[M]+ 277.03765 154.5
[M]- 277.03875 154.5
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