CID 32601

2-phenylhexanoic acid

Structural Information

Molecular Formula
C12H16O2
SMILES
CCCCC(C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C12H16O2/c1-2-3-9-11(12(13)14)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,13,14)
InChIKey
PGIOANNVJQQCDT-UHFFFAOYSA-N
Compound name
2-phenylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

415
Patents

192.11504 Da
Monoisotopic Mass

3.4
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

literature stripe

Patent stripe

patents stripe