CID 703333

2-sulfanylidene-2,3-dihydro-1h-1,3-benzodiazole-5-carboxylic acid

Structural Information

Molecular Formula
C8H6N2O2S
SMILES
C1=CC2=C(C=C1C(=O)O)NC(=S)N2
InChI
InChI=1S/C8H6N2O2S/c11-7(12)4-1-2-5-6(3-4)10-8(13)9-5/h1-3H,(H,11,12)(H2,9,10,13)
InChIKey
DCRZVUIGGYMOBI-UHFFFAOYSA-N
Compound name
2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

414
Patents

194.015 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.02228 136.9
[M+Na]+ 217.00422 148.3
[M-H]- 193.00772 136.2
[M+NH4]+ 212.04882 155.5
[M+K]+ 232.97816 142.5
[M+H-H2O]+ 177.01226 131.9
[M+HCOO]- 239.01320 151.5
[M+CH3COO]- 253.02885 149.5
[M+Na-2H]- 214.98967 140.2
[M]+ 194.01445 137.1
[M]- 194.01555 137.1
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