CID 43314757

877758-98-0

Structural Information

Molecular Formula

C₁₀H₇NO₂S

SMILES

C1=CC(=CC=C1C2=CSC=N2)C(=O)O

InChI

InChI=1S/C10H7NO2S/c12-10(13)8-3-1-7(2-4-8)9-5-14-6-11-9/h1-6H,(H,12,13)

InChIKey

DJJLKDMESZPSAM-UHFFFAOYSA-N

Compound name

4-(1,3-thiazol-4-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 29
Patents: 205.01974 Da
Monoisotopic Mass: 2.1
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]+	206.02702	141.5
[M+Na]+	228.00896	150.8
[M-H]-	204.01246	146.6
[M+NH4]+	223.05356	160.8
[M+K]+	243.98290	147.2
[M+H-H2O]+	188.01700	135.2
[M+HCOO]-	250.01794	159.9
[M+CH3COO]-	264.03359	178.9
[M+Na-2H]-	225.99441	143.7
[M]+	205.01919	143.0
[M]-	205.02029	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe