CID 3032503

Triphal

Structural Information

Molecular Formula
C8H6N2O2S
SMILES
C1=CC(=C2C(=C1)NC(=S)N2)C(=O)O
InChI
InChI=1S/C8H6N2O2S/c11-7(12)4-2-1-3-5-6(4)10-8(13)9-5/h1-3H,(H,11,12)(H2,9,10,13)
InChIKey
OMHCHRXJJPSEBZ-UHFFFAOYSA-N
Compound name
2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

194.015 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.022276 136.9
[M+Na]+ 217.004218 148.3
[M-H]- 193.007724 136.2
[M+NH4]+ 212.048823 155.5
[M+K]+ 232.978158 142.5
[M+H-H2O]+ 177.012260 131.9
[M+HCOO]- 239.013201 151.5
[M+CH3COO]- 253.028851 149.5
[M+Na-2H]- 214.989666 140.2
[M]+ 194.01445142 137.1
[M]- 194.01554858 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

No literature data available for this compound.

Patent stripe

patents stripe