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

10
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 145.7
[M+Na]+ 243.01987 155.2
[M-H]- 219.02337 146.9
[M+NH4]+ 238.06447 161.8
[M+K]+ 258.99381 149.0
[M+H-H2O]+ 203.02791 139.4
[M+HCOO]- 265.02885 159.9
[M+CH3COO]- 279.04450 157.3
[M+Na-2H]- 241.00532 146.2
[M]+ 220.03010 143.7
[M]- 220.03120 143.7
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