CID 3050954

Brn 2889802

Structural Information

Molecular Formula
C16H18Cl3N3
SMILES
CCCCC(CC)CNC1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)C#N
InChI
InChI=1S/C16H18Cl3N3/c1-3-5-6-10(4-2)9-22-16-12(8-21)13(17)11(7-20)14(18)15(16)19/h10,22H,3-6,9H2,1-2H3
InChIKey
BNLGSPUVPWVNLE-UHFFFAOYSA-N
Compound name
2,4,5-trichloro-6-(2-ethylhexylamino)benzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.05664 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.06392 178.4
[M+Na]+ 380.04586 189.4
[M-H]- 356.04936 181.0
[M+NH4]+ 375.09046 188.6
[M+K]+ 396.01980 182.5
[M+H-H2O]+ 340.05390 166.0
[M+HCOO]- 402.05484 181.1
[M+CH3COO]- 416.07049 237.7
[M+Na-2H]- 378.03131 176.0
[M]+ 357.05609 174.5
[M]- 357.05719 174.5
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.