CID 21162539

5-benzylthiophene-3-carboxylic acid

Structural Information

Molecular Formula

C₁₂H₁₀O₂S

SMILES

C1=CC=C(C=C1)CC2=CC(=CS2)C(=O)O

InChI

InChI=1S/C12H10O2S/c13-12(14)10-7-11(15-8-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,13,14)

InChIKey

AKYDAHAQVOBLED-UHFFFAOYSA-N

Compound name

5-benzylthiophene-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 218.04015 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]+	219.04743	146.8
[M+Na]+	241.02937	159.1
[M+NH4]+	236.07397	155.9
[M+K]+	257.00331	152.3
[M-H]-	217.03287	150.3
[M+Na-2H]-	239.01482	154.1
[M]+	218.03960	150.0
[M]-	218.04070	150.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe