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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.