CID 282654

46496-80-4

Structural Information

Molecular Formula

C₁₂H₈O₃S

SMILES

C1=CC=C(C(=C1)C(=O)C2=CC=CS2)C(=O)O

InChI

InChI=1S/C12H8O3S/c13-11(10-6-3-7-16-10)8-4-1-2-5-9(8)12(14)15/h1-7H,(H,14,15)

InChIKey

KPJANWLDEVDGEA-UHFFFAOYSA-N

Compound name

2-(thiophene-2-carbonyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 49
Patents: 232.01941 Da
Monoisotopic Mass: 2.8
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]+	233.02669	149.6
[M+Na]+	255.00863	161.0
[M+NH4]+	250.05323	157.7
[M+K]+	270.98257	155.5
[M-H]-	231.01213	152.1
[M+Na-2H]-	252.99408	156.0
[M]+	232.01886	152.2
[M]-	232.01996	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe