CID 2764130

116016-56-9

Structural Information

Molecular Formula

C₁₂H₁₀O₃S

SMILES

COC1=CC=C(C=C1)C2=CC=C(S2)C(=O)O

InChI

InChI=1S/C12H10O3S/c1-15-9-4-2-8(3-5-9)10-6-7-11(16-10)12(13)14/h2-7H,1H3,(H,13,14)

InChIKey

XLTXZWKQUHETLK-UHFFFAOYSA-N

Compound name

5-(4-methoxyphenyl)thiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 234.03506 Da
Monoisotopic Mass: 3.1
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]+	235.04234	150.1
[M+Na]+	257.02428	162.3
[M+NH4]+	252.06888	158.6
[M+K]+	272.99822	156.2
[M-H]-	233.02778	153.1
[M+Na-2H]-	255.00973	156.7
[M]+	234.03451	153.1
[M]-	234.03561	153.1

Literature stripe

literature stripe

Patent stripe

patents stripe