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
1
Annotation Hits

11
References

260
Patents

190.09938 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.10666 142.0
[M+Na]+ 213.08860 148.8
[M-H]- 189.09210 144.3
[M+NH4]+ 208.13320 161.0
[M+K]+ 229.06254 146.1
[M+H-H2O]+ 173.09664 136.5
[M+HCOO]- 235.09758 163.0
[M+CH3COO]- 249.11323 182.2
[M+Na-2H]- 211.07405 145.0
[M]+ 190.09883 141.7
[M]- 190.09993 141.7
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