CID 100540

67205-61-2

Structural Information

Molecular Formula
C19H23Cl4NO2
SMILES
CCCCCCCCCCCC(=O)OC1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)Cl
InChI
InChI=1S/C19H23Cl4NO2/c1-2-3-4-5-6-7-8-9-10-11-14(25)26-19-17(22)15(20)13(12-24)16(21)18(19)23/h2-11H2,1H3
InChIKey
ZESURNSFEWJIMR-UHFFFAOYSA-N
Compound name
(2,3,5,6-tetrachloro-4-cyanophenyl) dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

437.04828 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.05556 190.8
[M+Na]+ 460.03750 201.7
[M-H]- 436.04100 191.2
[M+NH4]+ 455.08210 202.0
[M+K]+ 476.01144 193.2
[M+H-H2O]+ 420.04554 181.7
[M+HCOO]- 482.04648 190.7
[M+CH3COO]- 496.06213 234.9
[M+Na-2H]- 458.02295 186.9
[M]+ 437.04773 194.1
[M]- 437.04883 194.1
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

No patent data available for this compound.