CID 25124260

Schembl639195

Structural Information

Molecular Formula
C10H8N2O2S
SMILES
C1=CC(=CC=C1C2=CNC(=S)N2)C(=O)O
InChI
InChI=1S/C10H8N2O2S/c13-9(14)7-3-1-6(2-4-7)8-5-11-10(15)12-8/h1-5H,(H,13,14)(H2,11,12,15)
InChIKey
RUEHTYRZLLKGKE-UHFFFAOYSA-N
Compound name
4-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

220.03065 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.03793 146.8
[M+Na]+ 243.01987 158.3
[M+NH4]+ 238.06447 153.5
[M+K]+ 258.99381 153.2
[M-H]- 219.02337 147.4
[M+Na-2H]- 241.00532 151.9
[M]+ 220.03010 148.7
[M]- 220.03120 148.7
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