CID 4213986

182234-17-9

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

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

InChI

InChI=1S/C11H12O3/c1-8-7-9(4-6-11(12)13)3-5-10(8)14-2/h3-7H,1-2H3,(H,12,13)

InChIKey

KBEPQVCZYNPZHN-UHFFFAOYSA-N

Compound name

3-(4-methoxy-3-methylphenyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 91
Patents: 192.07864 Da
Monoisotopic Mass: 2.2
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]+	193.085916	139.6
[M+Na]+	215.067858	147.9
[M-H]-	191.071364	142.3
[M+NH4]+	210.112463	158.8
[M+K]+	231.041798	145.5
[M+H-H2O]+	175.075900	134.2
[M+HCOO]-	237.076841	162.1
[M+CH3COO]-	251.092491	181.5
[M+Na-2H]-	213.053306	143.7
[M]+	192.07809142	141.4
[M]-	192.07918858	141.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe