CID 3066809

2-(2,4,6-trichloro-3-pentadecylphenoxy)propanoic acid

Structural Information

Molecular Formula
C24H37Cl3O3
SMILES
CCCCCCCCCCCCCCCC1=C(C(=C(C=C1Cl)Cl)OC(C)C(=O)O)Cl
InChI
InChI=1S/C24H37Cl3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-20(25)17-21(26)23(22(19)27)30-18(2)24(28)29/h17-18H,3-16H2,1-2H3,(H,28,29)
InChIKey
BUTYVMAMJRCWHW-UHFFFAOYSA-N
Compound name
2-(2,4,6-trichloro-3-pentadecylphenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.18082 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.18810 212.0
[M+Na]+ 501.17004 217.2
[M-H]- 477.17354 211.3
[M+NH4]+ 496.21464 221.8
[M+K]+ 517.14398 208.8
[M+H-H2O]+ 461.17808 207.1
[M+HCOO]- 523.17902 214.4
[M+CH3COO]- 537.19467 236.1
[M+Na-2H]- 499.15549 205.2
[M]+ 478.18027 222.6
[M]- 478.18137 222.6
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.