CID 235168

3-phenylhexanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

192.11504 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 144.3
[M+Na]+ 215.10426 149.7
[M-H]- 191.10776 146.1
[M+NH4]+ 210.14886 162.9
[M+K]+ 231.07820 147.6
[M+H-H2O]+ 175.11230 138.4
[M+HCOO]- 237.11324 165.0
[M+CH3COO]- 251.12889 182.6
[M+Na-2H]- 213.08971 147.9
[M]+ 192.11449 144.3
[M]- 192.11559 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

No literature data available for this compound.

Patent stripe

patents stripe