CID 81597

11-phenoxyundecanoic acid

Structural Information

Molecular Formula
C17H26O3
SMILES
C1=CC=C(C=C1)OCCCCCCCCCCC(=O)O
InChI
InChI=1S/C17H26O3/c18-17(19)14-10-5-3-1-2-4-6-11-15-20-16-12-8-7-9-13-16/h7-9,12-13H,1-6,10-11,14-15H2,(H,18,19)
InChIKey
FRSQLPPSRJNREN-UHFFFAOYSA-N
Compound name
11-phenoxyundecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

258
Patents

278.1882 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.19548 170.1
[M+Na]+ 301.17742 173.5
[M-H]- 277.18092 170.7
[M+NH4]+ 296.22202 185.1
[M+K]+ 317.15136 170.1
[M+H-H2O]+ 261.18546 162.7
[M+HCOO]- 323.18640 190.3
[M+CH3COO]- 337.20205 198.7
[M+Na-2H]- 299.16287 172.2
[M]+ 278.18765 174.0
[M]- 278.18875 174.0
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