CID 520273

8-phenyloctanoic acid

Structural Information

Molecular Formula
C14H20O2
SMILES
C1=CC=C(C=C1)CCCCCCCC(=O)O
InChI
InChI=1S/C14H20O2/c15-14(16)12-8-3-1-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11H,1-3,5,8-9,12H2,(H,15,16)
InChIKey
VZECIAZMSHBQOC-UHFFFAOYSA-N
Compound name
8-phenyloctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

222
Patents

220.14633 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.153606 153.3
[M+Na]+ 243.135548 158.1
[M-H]- 219.139054 154.6
[M+NH4]+ 238.180153 170.8
[M+K]+ 259.109488 154.9
[M+H-H2O]+ 203.143590 146.8
[M+HCOO]- 265.144531 174.3
[M+CH3COO]- 279.160181 187.8
[M+Na-2H]- 241.120996 157.0
[M]+ 220.14578142 154.7
[M]- 220.14687858 154.7
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