CID 27145

Acetic acid, (4-octylphenoxy)-

Structural Information

Molecular Formula
C16H24O3
SMILES
CCCCCCCCC1=CC=C(C=C1)OCC(=O)O
InChI
InChI=1S/C16H24O3/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)19-13-16(17)18/h9-12H,2-8,13H2,1H3,(H,17,18)
InChIKey
DWUYSEMDJQMICY-UHFFFAOYSA-N
Compound name
2-(4-octylphenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

264.17255 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.17983 165.0
[M+Na]+ 287.16177 169.8
[M-H]- 263.16527 166.2
[M+NH4]+ 282.20637 180.9
[M+K]+ 303.13571 166.7
[M+H-H2O]+ 247.16981 158.1
[M+HCOO]- 309.17075 185.5
[M+CH3COO]- 323.18640 196.9
[M+Na-2H]- 285.14722 166.9
[M]+ 264.17200 168.9
[M]- 264.17310 168.9
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