CID 364607

Nsc631135

Structural Information

Molecular Formula
C10H8N6O2S
SMILES
CN1C=NC(=C1SC2=NC3=C(N2)C=CC=N3)[N+](=O)[O-]
InChI
InChI=1S/C10H8N6O2S/c1-15-5-12-8(16(17)18)9(15)19-10-13-6-3-2-4-11-7(6)14-10/h2-5H,1H3,(H,11,13,14)
InChIKey
COQIPMYJLGYACL-UHFFFAOYSA-N
Compound name
2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-imidazo[4,5-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.04294 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.05022 155.7
[M+Na]+ 299.03216 167.1
[M-H]- 275.03566 158.3
[M+NH4]+ 294.07676 169.2
[M+K]+ 315.00610 158.1
[M+H-H2O]+ 259.04020 152.1
[M+HCOO]- 321.04114 172.5
[M+CH3COO]- 335.05679 187.9
[M+Na-2H]- 297.01761 161.2
[M]+ 276.04239 157.4
[M]- 276.04349 157.4
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.