CID 5816948

3-benzylcrotonic acid

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

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

InChI

InChI=1S/C11H12O2/c1-9(8-11(12)13)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,12,13)/b9-8-

InChIKey

JUHFTROMPGJNSA-HJWRWDBZSA-N

Compound name

(Z)-3-methyl-4-phenylbut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 176.08372 Da
Monoisotopic Mass: 2.8
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	138.3
[M+Na]+	199.07294	144.6
[M-H]-	175.07644	140.4
[M+NH4]+	194.11754	157.6
[M+K]+	215.04688	142.1
[M+H-H2O]+	159.08098	132.8
[M+HCOO]-	221.08192	159.7
[M+CH3COO]-	235.09757	178.0
[M+Na-2H]-	197.05839	142.5
[M]+	176.08317	137.2
[M]-	176.08427	137.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.