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

89
Patents

176.08372 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.09100 136.3
[M+Na]+ 199.07294 144.8
[M-H]- 175.07644 139.1
[M+NH4]+ 194.11754 156.4
[M+K]+ 215.04688 141.9
[M+H-H2O]+ 159.08098 131.2
[M+HCOO]- 221.08192 158.7
[M+CH3COO]- 235.09757 179.5
[M+Na-2H]- 197.05839 140.5
[M]+ 176.08317 136.7
[M]- 176.08427 136.7
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