CID 486424

4-[[4-[(2,6-dichlorophenyl)methyl]-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C18H14Cl2N6
SMILES
CNC1=NC(=NC(=N1)CC2=C(C=CC=C2Cl)Cl)NC3=CC=C(C=C3)C#N
InChI
InChI=1S/C18H14Cl2N6/c1-22-17-24-16(9-13-14(19)3-2-4-15(13)20)25-18(26-17)23-12-7-5-11(10-21)6-8-12/h2-8H,9H2,1H3,(H2,22,23,24,25,26)
InChIKey
PTKBIPLHULVOSG-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

384.0657 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.07298 189.8
[M+Na]+ 407.05492 200.8
[M-H]- 383.05842 191.9
[M+NH4]+ 402.09952 196.5
[M+K]+ 423.02886 191.2
[M+H-H2O]+ 367.06296 172.3
[M+HCOO]- 429.06390 198.5
[M+CH3COO]- 443.07955 196.7
[M+Na-2H]- 405.04037 192.8
[M]+ 384.06515 186.8
[M]- 384.06625 186.8
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