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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	221.037926	145.7
[M+Na]+	243.019868	155.2
[M-H]-	219.023374	146.9
[M+NH4]+	238.064473	161.8
[M+K]+	258.993808	149.0
[M+H-H2O]+	203.027910	139.4
[M+HCOO]-	265.028851	159.9
[M+CH3COO]-	279.044501	157.3
[M+Na-2H]-	241.005316	146.2
[M]+	220.03010142	143.7
[M]-	220.03119858	143.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe