CID 3066810

2-(4-chloro-3-pentadecylphenoxy)propanoic acid

Structural Information

Molecular Formula
C24H39ClO3
SMILES
CCCCCCCCCCCCCCCC1=C(C=CC(=C1)OC(C)C(=O)O)Cl
InChI
InChI=1S/C24H39ClO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-19-22(17-18-23(21)25)28-20(2)24(26)27/h17-20H,3-16H2,1-2H3,(H,26,27)
InChIKey
BXCGNVVWPJBXIW-UHFFFAOYSA-N
Compound name
2-(4-chloro-3-pentadecylphenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.25876 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.26604 206.2
[M+Na]+ 433.24798 209.0
[M-H]- 409.25148 206.2
[M+NH4]+ 428.29258 217.3
[M+K]+ 449.22192 202.6
[M+H-H2O]+ 393.25602 199.0
[M+HCOO]- 455.25696 218.6
[M+CH3COO]- 469.27261 226.1
[M+Na-2H]- 431.23343 201.6
[M]+ 410.25821 214.9
[M]- 410.25931 214.9
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.