CID 215469

35727-90-3

Structural Information

Molecular Formula
C16H7Cl3N4
SMILES
CC1=C(C=CC=C1Cl)NC2=C(C(=C(C(=C2C#N)Cl)C#N)Cl)C#N
InChI
InChI=1S/C16H7Cl3N4/c1-8-12(17)3-2-4-13(8)23-16-10(6-21)14(18)9(5-20)15(19)11(16)7-22/h2-4,23H,1H3
InChIKey
LIEQSVXPMNTMOA-UHFFFAOYSA-N
Compound name
2,4-dichloro-6-(3-chloro-2-methylanilino)benzene-1,3,5-tricarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.97363 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.98091 178.1
[M+Na]+ 382.96285 188.4
[M-H]- 358.96635 182.0
[M+NH4]+ 378.00745 184.2
[M+K]+ 398.93679 182.0
[M+H-H2O]+ 342.97089 167.0
[M+HCOO]- 404.97183 179.0
[M+CH3COO]- 418.98748 180.9
[M+Na-2H]- 380.94830 175.3
[M]+ 359.97308 172.4
[M]- 359.97418 172.4
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