CID 13809865

2,4-dimethylcinnamic acid

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

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

InChI

InChI=1S/C11H12O2/c1-8-3-4-10(9(2)7-8)5-6-11(12)13/h3-7H,1-2H3,(H,12,13)/b6-5+

InChIKey

UFSZMHHSCOXWPC-AATRIKPKSA-N

Compound name

(E)-3-(2,4-dimethylphenyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 101
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]+	177.090996	136.3
[M+Na]+	199.072938	144.8
[M-H]-	175.076444	139.1
[M+NH4]+	194.117543	156.4
[M+K]+	215.046878	141.9
[M+H-H2O]+	159.080980	131.2
[M+HCOO]-	221.081921	158.7
[M+CH3COO]-	235.097571	179.5
[M+Na-2H]-	197.058386	140.5
[M]+	176.08317142	136.7
[M]-	176.08426858	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe