CID 215476

35728-02-0

Structural Information

Molecular Formula
C16H5Cl2F3N4
SMILES
C1=CC(=CC(=C1)NC2=C(C(=C(C(=C2C#N)Cl)C#N)Cl)C#N)C(F)(F)F
InChI
InChI=1S/C16H5Cl2F3N4/c17-13-10(5-22)14(18)12(7-24)15(11(13)6-23)25-9-3-1-2-8(4-9)16(19,20)21/h1-4,25H
InChIKey
IEQIOFRPNYRNQJ-UHFFFAOYSA-N
Compound name
2,4-dichloro-6-[3-(trifluoromethyl)anilino]benzene-1,3,5-tricarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.98434 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.99162 178.1
[M+Na]+ 402.97356 187.4
[M-H]- 378.97706 180.6
[M+NH4]+ 398.01816 183.4
[M+K]+ 418.94750 181.7
[M+H-H2O]+ 362.98160 165.1
[M+HCOO]- 424.98254 179.2
[M+CH3COO]- 438.99819 246.9
[M+Na-2H]- 400.95901 175.4
[M]+ 379.98379 170.3
[M]- 379.98489 170.3
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