CID 3249521

4-methyl-3-phenylpentanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

192.11504 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.122316 144.2
[M+Na]+ 215.104258 149.4
[M-H]- 191.107764 146.1
[M+NH4]+ 210.148863 162.8
[M+K]+ 231.078198 147.8
[M+H-H2O]+ 175.112300 138.5
[M+HCOO]- 237.113241 164.0
[M+CH3COO]- 251.128891 183.5
[M+Na-2H]- 213.089706 146.6
[M]+ 192.11449142 143.6
[M]- 192.11558858 143.6
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