CID 3088309

Acetic acid, (4-chloro-3-pentadecylphenoxy)-

Structural Information

Molecular Formula
C23H37ClO3
SMILES
CCCCCCCCCCCCCCCC1=C(C=CC(=C1)OCC(=O)O)Cl
InChI
InChI=1S/C23H37ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-18-21(16-17-22(20)24)27-19-23(25)26/h16-18H,2-15,19H2,1H3,(H,25,26)
InChIKey
YKVZOTMLZNFFND-UHFFFAOYSA-N
Compound name
2-(4-chloro-3-pentadecylphenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.24313 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.25041 201.5
[M+Na]+ 419.23235 205.0
[M-H]- 395.23585 201.7
[M+NH4]+ 414.27695 213.3
[M+K]+ 435.20629 198.3
[M+H-H2O]+ 379.24039 194.3
[M+HCOO]- 441.24133 215.2
[M+CH3COO]- 455.25698 222.4
[M+Na-2H]- 417.21780 198.7
[M]+ 396.24258 210.5
[M]- 396.24368 210.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.