CID 22069708

2-phenoxyundecanoic acid

Structural Information

Molecular Formula
C17H26O3
SMILES
CCCCCCCCCC(C(=O)O)OC1=CC=CC=C1
InChI
InChI=1S/C17H26O3/c1-2-3-4-5-6-7-11-14-16(17(18)19)20-15-12-9-8-10-13-15/h8-10,12-13,16H,2-7,11,14H2,1H3,(H,18,19)
InChIKey
PIWQVBDRRFMUIB-UHFFFAOYSA-N
Compound name
2-phenoxyundecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

351
Patents

278.1882 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.195476 170.7
[M+Na]+ 301.177418 173.8
[M-H]- 277.180924 171.3
[M+NH4]+ 296.222023 185.6
[M+K]+ 317.151358 170.9
[M+H-H2O]+ 261.185460 163.4
[M+HCOO]- 323.186401 189.8
[M+CH3COO]- 337.202051 199.6
[M+Na-2H]- 299.162866 171.4
[M]+ 278.18765142 173.9
[M]- 278.18874858 173.9
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