CID 53401582

3-(2,5-dimethylphenyl)prop-2-enoic acid

Structural Information

Molecular Formula
C11H12O2
SMILES
CC1=CC(=C(C=C1)C)C=CC(=O)O
InChI
InChI=1S/C11H12O2/c1-8-3-4-9(2)10(7-8)5-6-11(12)13/h3-7H,1-2H3,(H,12,13)
InChIKey
FAIBVLSPNAHVSQ-UHFFFAOYSA-N
Compound name
3-(2,5-dimethylphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
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

No literature data available for this compound.

Patent stripe

patents stripe