CID 3050947

67205-40-7

Structural Information

Molecular Formula
C16H15Cl3N2O2
SMILES
CCCCC(CC)C(=O)OC1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)C#N
InChI
InChI=1S/C16H15Cl3N2O2/c1-3-5-6-9(4-2)16(22)23-15-11(8-21)12(17)10(7-20)13(18)14(15)19/h9H,3-6H2,1-2H3
InChIKey
UJAKZFZFCPKDHF-UHFFFAOYSA-N
Compound name
(2,3,5-trichloro-4,6-dicyanophenyl) 2-ethylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.0199 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.02718 178.7
[M+Na]+ 395.00912 187.9
[M+NH4]+ 390.05372 179.0
[M+K]+ 410.98306 177.9
[M-H]- 371.01262 169.2
[M+Na-2H]- 392.99457 177.6
[M]+ 372.01935 176.7
[M]- 372.02045 176.7
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.