CID 3040656

Alpha-methyl-3-(2-thienylcarbonyl)benzeneacetic acid

Structural Information

Molecular Formula

C₁₄H₁₂O₃S

SMILES

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

InChI

InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-2-5-11(8-10)13(15)12-6-3-7-18-12/h2-9H,1H3,(H,16,17)

InChIKey

OKKUZOASBYWBPX-UHFFFAOYSA-N

Compound name

2-[3-(thiophene-2-carbonyl)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 260.05072 Da
Monoisotopic Mass: 3.3
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]+	261.05800	157.9
[M+Na]+	283.03994	168.5
[M+NH4]+	278.08454	165.5
[M+K]+	299.01388	163.4
[M-H]-	259.04344	160.1
[M+Na-2H]-	281.02539	163.5
[M]+	260.05017	160.3
[M]-	260.05127	160.3

Literature stripe

literature stripe

Patent stripe

patents stripe