CID 79695

6-phenylhexanoic acid

Structural Information

Molecular Formula
C12H16O2
SMILES
C1=CC=C(C=C1)CCCCCC(=O)O
InChI
InChI=1S/C12H16O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)
InChIKey
JTXZPQIXIXYMDY-UHFFFAOYSA-N
Compound name
6-phenylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

1167
Patents

192.11504 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.122316 144.0
[M+Na]+ 215.104258 149.7
[M-H]- 191.107764 145.7
[M+NH4]+ 210.148863 162.7
[M+K]+ 231.078198 147.0
[M+H-H2O]+ 175.112300 138.0
[M+HCOO]- 237.113241 165.8
[M+CH3COO]- 251.128891 181.7
[M+Na-2H]- 213.089706 148.9
[M]+ 192.11449142 144.7
[M]- 192.11558858 144.7
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