CID 72854

3-[4-(1-methylethyl)phenyl]-2-propenoic acid

Structural Information

Molecular Formula

C₁₂H₁₄O₂

SMILES

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

InChI

InChI=1S/C12H14O2/c1-9(2)11-6-3-10(4-7-11)5-8-12(13)14/h3-9H,1-2H3,(H,13,14)

InChIKey

SJDOOXOUSJDYFE-UHFFFAOYSA-N

Compound name

3-(4-propan-2-ylphenyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 11
References: 268
Patents: 190.09938 Da
Monoisotopic Mass: 3.3
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]+	191.106656	142.0
[M+Na]+	213.088598	148.8
[M-H]-	189.092104	144.3
[M+NH4]+	208.133203	161.0
[M+K]+	229.062538	146.1
[M+H-H2O]+	173.096640	136.5
[M+HCOO]-	235.097581	163.0
[M+CH3COO]-	249.113231	182.2
[M+Na-2H]-	211.074046	145.0
[M]+	190.09883142	141.7
[M]-	190.09992858	141.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.