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

42
Patents

190.09938 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.10666 139.9
[M+Na]+ 213.08860 148.9
[M-H]- 189.09210 143.0
[M+NH4]+ 208.13320 159.7
[M+K]+ 229.06254 145.8
[M+H-H2O]+ 173.09664 134.9
[M+HCOO]- 235.09758 161.9
[M+CH3COO]- 249.11323 183.7
[M+Na-2H]- 211.07405 142.9
[M]+ 190.09883 141.1
[M]- 190.09993 141.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe