CID 13462814

2-methyl-5-phenylpentanoic acid

Structural Information

Molecular Formula
C12H16O2
SMILES
CC(CCCC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C12H16O2/c1-10(12(13)14)6-5-9-11-7-3-2-4-8-11/h2-4,7-8,10H,5-6,9H2,1H3,(H,13,14)
InChIKey
ASZIHXOIQJBLRA-UHFFFAOYSA-N
Compound name
2-methyl-5-phenylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

138
Patents

192.11504 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.122316 144.3
[M+Na]+ 215.104258 149.7
[M-H]- 191.107764 146.1
[M+NH4]+ 210.148863 162.9
[M+K]+ 231.078198 147.6
[M+H-H2O]+ 175.112300 138.4
[M+HCOO]- 237.113241 165.0
[M+CH3COO]- 251.128891 182.6
[M+Na-2H]- 213.089706 147.9
[M]+ 192.11449142 144.3
[M]- 192.11558858 144.3
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