CID 53401582

3-(2,5-dimethylphenyl)prop-2-enoic acid

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

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

InChI

InChI=1S/C11H12O2/c1-8-3-4-9(2)10(7-8)5-6-11(12)13/h3-7H,1-2H3,(H,12,13)

InChIKey

FAIBVLSPNAHVSQ-UHFFFAOYSA-N

Compound name

3-(2,5-dimethylphenyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 176.08372 Da
Monoisotopic Mass: 2.6
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]+	177.09100	138.1
[M+Na]+	199.07294	150.8
[M+NH4]+	194.11754	145.9
[M+K]+	215.04688	144.6
[M-H]-	175.07644	139.4
[M+Na-2H]-	197.05839	143.9
[M]+	176.08317	140.1
[M]-	176.08427	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe