CID 3015260

2,4,6-trichlorophenyl laurate

Structural Information

Molecular Formula
C18H25Cl3O2
SMILES
CCCCCCCCCCCC(=O)OC1=C(C=C(C=C1Cl)Cl)Cl
InChI
InChI=1S/C18H25Cl3O2/c1-2-3-4-5-6-7-8-9-10-11-17(22)23-18-15(20)12-14(19)13-16(18)21/h12-13H,2-11H2,1H3
InChIKey
KHCOZGXKVONPAB-UHFFFAOYSA-N
Compound name
(2,4,6-trichlorophenyl) dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

378.092 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.099276 185.5
[M+Na]+ 401.081218 193.0
[M-H]- 377.084724 186.6
[M+NH4]+ 396.125823 199.7
[M+K]+ 417.055158 185.5
[M+H-H2O]+ 361.089260 180.9
[M+HCOO]- 423.090201 191.8
[M+CH3COO]- 437.105851 217.4
[M+Na-2H]- 399.066666 183.5
[M]+ 378.09145142 194.2
[M]- 378.09254858 194.2
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

patents stripe