CID 3717598

2-mercapto-5-nitrobenzimidazole

Structural Information

Molecular Formula
C7H5N3O2S
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])NC(=S)N2
InChI
InChI=1S/C7H5N3O2S/c11-10(12)4-1-2-5-6(3-4)9-7(13)8-5/h1-3H,(H2,8,9,13)
InChIKey
YPXQSGWOGQPLQO-UHFFFAOYSA-N
Compound name
5-nitro-1,3-dihydrobenzimidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

1835
Patents

195.01025 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.01753 133.1
[M+Na]+ 217.99947 143.8
[M-H]- 194.00297 133.9
[M+NH4]+ 213.04407 151.5
[M+K]+ 233.97341 134.3
[M+H-H2O]+ 178.00751 132.1
[M+HCOO]- 240.00845 151.1
[M+CH3COO]- 254.02410 168.9
[M+Na-2H]- 215.98492 140.4
[M]+ 195.00970 131.3
[M]- 195.01080 131.3
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