CID 12323209

40808-21-7

Structural Information

Molecular Formula

C₁₂H₁₀O₂S

SMILES

CC1=CC=C(C=C1)C2=CC=C(S2)C(=O)O

InChI

InChI=1S/C12H10O2S/c1-8-2-4-9(5-3-8)10-6-7-11(15-10)12(13)14/h2-7H,1H3,(H,13,14)

InChIKey

HAJCITVNZKDTPX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 22
Patents: 218.04015 Da
Monoisotopic Mass: 3.5
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	159.5
[M+NH4]+	236.07397	155.9
[M+K]+	257.00331	152.9
[M-H]-	217.03287	150.4
[M+Na-2H]-	239.01482	153.8
[M]+	218.03960	150.1
[M]-	218.04070	150.1

Literature stripe

literature stripe

Patent stripe

patents stripe