CID 505442

205381-74-4

Structural Information

Molecular Formula
C20H18N6O2
SMILES
CC(=O)C1=CC(=C(C=C1)OC)CC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N
InChI
InChI=1S/C20H18N6O2/c1-12(27)14-5-8-17(28-2)15(9-14)10-18-24-19(22)26-20(25-18)23-16-6-3-13(11-21)4-7-16/h3-9H,10H2,1-2H3,(H3,22,23,24,25,26)
InChIKey
QZPBCAYTGXYGCU-UHFFFAOYSA-N
Compound name
4-[[4-[(5-acetyl-2-methoxyphenyl)methyl]-6-amino-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.1491 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.15638 192.6
[M+Na]+ 397.13832 201.2
[M-H]- 373.14182 195.4
[M+NH4]+ 392.18292 197.8
[M+K]+ 413.11226 194.6
[M+H-H2O]+ 357.14636 174.0
[M+HCOO]- 419.14730 208.5
[M+CH3COO]- 433.16295 232.6
[M+Na-2H]- 395.12377 194.2
[M]+ 374.14855 187.3
[M]- 374.14965 187.3
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.