CID 51050981

875844-90-9

Structural Information

Molecular Formula

C₁₃H₁₀O₃S

SMILES

CC1=CSC(=C1)C(=O)C2=CC=CC=C2C(=O)O

InChI

InChI=1S/C13H10O3S/c1-8-6-11(17-7-8)12(14)9-4-2-3-5-10(9)13(15)16/h2-7H,1H3,(H,15,16)

InChIKey

MBTWPRYRYRYDRZ-UHFFFAOYSA-N

Compound name

2-(4-methylthiophene-2-carbonyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 246.03506 Da
Monoisotopic Mass: 3.2
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]+	247.04234	153.6
[M+Na]+	269.02428	162.1
[M-H]-	245.02778	160.0
[M+NH4]+	264.06888	172.6
[M+K]+	284.99822	158.4
[M+H-H2O]+	229.03232	147.9
[M+HCOO]-	291.03326	171.5
[M+CH3COO]-	305.04891	188.5
[M+Na-2H]-	267.00973	152.8
[M]+	246.03451	156.2
[M]-	246.03561	156.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe