CID 486444

N-(4-[(4-cyanophenyl)amino]-6-[(2,6-dichlorophenyl)methyl]-1,3,5-triazin-2-yl]-acetamide

Structural Information

Molecular Formula
C19H14Cl2N6O
SMILES
CC(=O)NC1=NC(=NC(=N1)NC2=CC=C(C=C2)C#N)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C19H14Cl2N6O/c1-11(28)23-18-25-17(9-14-15(20)3-2-4-16(14)21)26-19(27-18)24-13-7-5-12(10-22)6-8-13/h2-8H,9H2,1H3,(H2,23,24,25,26,27,28)
InChIKey
BFQKBYHHLDVGBJ-UHFFFAOYSA-N
Compound name
N-[4-(4-cyanoanilino)-6-[(2,6-dichlorophenyl)methyl]-1,3,5-triazin-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

412.0606 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.06788 196.4
[M+Na]+ 435.04982 206.9
[M-H]- 411.05332 198.7
[M+NH4]+ 430.09442 202.0
[M+K]+ 451.02376 197.8
[M+H-H2O]+ 395.05786 178.9
[M+HCOO]- 457.05880 204.4
[M+CH3COO]- 471.07445 202.7
[M+Na-2H]- 433.03527 198.1
[M]+ 412.06005 193.8
[M]- 412.06115 193.8
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