CID 3088310

Brn 5140305

Structural Information

Molecular Formula
C23H35Cl3O3
SMILES
CCCCCCCCCCCCCCCC1=C(C(=C(C=C1Cl)Cl)OCC(=O)O)Cl
InChI
InChI=1S/C23H35Cl3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(24)16-20(25)23(22(18)26)29-17-21(27)28/h16H,2-15,17H2,1H3,(H,27,28)
InChIKey
VJRLDNJOVXXSPR-UHFFFAOYSA-N
Compound name
2-(2,4,6-trichloro-3-pentadecylphenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.1652 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.17248 208.5
[M+Na]+ 487.15442 214.2
[M-H]- 463.15792 207.8
[M+NH4]+ 482.19902 218.8
[M+K]+ 503.12836 205.6
[M+H-H2O]+ 447.16246 203.4
[M+HCOO]- 509.16340 212.0
[M+CH3COO]- 523.17905 232.6
[M+Na-2H]- 485.13987 203.1
[M]+ 464.16465 219.1
[M]- 464.16575 219.1
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.