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 175.4
[M+Na]+ 395.00912 187.2
[M-H]- 371.01262 178.5
[M+NH4]+ 390.05372 185.6
[M+K]+ 410.98306 180.7
[M+H-H2O]+ 355.01716 163.4
[M+HCOO]- 417.01810 177.7
[M+CH3COO]- 431.03375 236.8
[M+Na-2H]- 392.99457 172.8
[M]+ 372.01935 173.2
[M]- 372.02045 173.2
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.