CID 486439

Chembl71579

Structural Information

Molecular Formula
C18H13Cl2N5O
SMILES
COC1=NC(=NC(=N1)NC2=CC=C(C=C2)C#N)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C18H13Cl2N5O/c1-26-18-24-16(9-13-14(19)3-2-4-15(13)20)23-17(25-18)22-12-7-5-11(10-21)6-8-12/h2-8H,9H2,1H3,(H,22,23,24,25)
InChIKey
SYNCDIBSAVOXLW-UHFFFAOYSA-N
Compound name
4-[[4-[(2,6-dichlorophenyl)methyl]-6-methoxy-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

385.0497 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.05698 186.5
[M+Na]+ 408.03892 198.3
[M-H]- 384.04242 188.8
[M+NH4]+ 403.08352 193.5
[M+K]+ 424.01286 189.1
[M+H-H2O]+ 368.04696 169.0
[M+HCOO]- 430.04790 194.6
[M+CH3COO]- 444.06355 193.9
[M+Na-2H]- 406.02437 189.3
[M]+ 385.04915 185.2
[M]- 385.05025 185.2
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