CID 13720922

110795-27-2

Structural Information

Molecular Formula

C₁₂H₁₄O₂

SMILES

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

InChI

InChI=1S/C12H14O2/c1-8-6-9(2)11(10(3)7-8)4-5-12(13)14/h4-7H,1-3H3,(H,13,14)/b5-4+

InChIKey

VNQFOGSHTGKBDN-SNAWJCMRSA-N

Compound name

(E)-3-(2,4,6-trimethylphenyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 190.09938 Da
Monoisotopic Mass: 3.0
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	139.9
[M+Na]+	213.088598	148.9
[M-H]-	189.092104	143.0
[M+NH4]+	208.133203	159.7
[M+K]+	229.062538	145.8
[M+H-H2O]+	173.096640	134.9
[M+HCOO]-	235.097581	161.9
[M+CH3COO]-	249.113231	183.7
[M+Na-2H]-	211.074046	142.9
[M]+	190.09883142	141.1
[M]-	190.09992858	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe