CID 3801021

3-(4-isopropylphenyl)propionic acid

Structural Information

Molecular Formula
C12H16O2
SMILES
CC(C)C1=CC=C(C=C1)CCC(=O)O
InChI
InChI=1S/C12H16O2/c1-9(2)11-6-3-10(4-7-11)5-8-12(13)14/h3-4,6-7,9H,5,8H2,1-2H3,(H,13,14)
InChIKey
CSYAUJIRKNGPRT-UHFFFAOYSA-N
Compound name
3-(4-propan-2-ylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

127
Patents

192.11504 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 143.3
[M+Na]+ 215.10426 149.7
[M-H]- 191.10776 145.5
[M+NH4]+ 210.14886 162.3
[M+K]+ 231.07820 147.6
[M+H-H2O]+ 175.11230 137.7
[M+HCOO]- 237.11324 164.1
[M+CH3COO]- 251.12889 183.7
[M+Na-2H]- 213.08971 146.3
[M]+ 192.11449 143.8
[M]- 192.11559 143.8
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