CID 76863

11-phenylundecanoic acid

Structural Information

Molecular Formula
C17H26O2
SMILES
C1=CC=C(C=C1)CCCCCCCCCCC(=O)O
InChI
InChI=1S/C17H26O2/c18-17(19)15-11-6-4-2-1-3-5-8-12-16-13-9-7-10-14-16/h7,9-10,13-14H,1-6,8,11-12,15H2,(H,18,19)
InChIKey
AUQIXRHHSITZFM-UHFFFAOYSA-N
Compound name
11-phenylundecanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

187
Patents

262.19327 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.20055 167.1
[M+Na]+ 285.18249 170.6
[M-H]- 261.18599 167.7
[M+NH4]+ 280.22709 182.8
[M+K]+ 301.15643 166.6
[M+H-H2O]+ 245.19053 160.0
[M+HCOO]- 307.19147 187.1
[M+CH3COO]- 321.20712 196.8
[M+Na-2H]- 283.16794 169.1
[M]+ 262.19272 169.5
[M]- 262.19382 169.5
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