CID 62524

Pentachlorophenyl laurate

Structural Information

Molecular Formula
C18H23Cl5O2
SMILES
CCCCCCCCCCCC(=O)OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C18H23Cl5O2/c1-2-3-4-5-6-7-8-9-10-11-12(24)25-18-16(22)14(20)13(19)15(21)17(18)23/h2-11H2,1H3
InChIKey
MKNJWAXSYGAMGJ-UHFFFAOYSA-N
Compound name
(2,3,4,5,6-pentachlorophenyl) dodecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5744
Patents

446.01407 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.02135 195.6
[M+Na]+ 469.00329 203.2
[M-H]- 445.00679 193.6
[M+NH4]+ 464.04789 206.5
[M+K]+ 484.97723 196.2
[M+H-H2O]+ 429.01133 192.4
[M+HCOO]- 491.01227 190.9
[M+CH3COO]- 505.02792 228.8
[M+Na-2H]- 466.98874 189.7
[M]+ 446.01352 201.6
[M]- 446.01462 201.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe