CID 505501

Schembl1183599

Structural Information

Molecular Formula
C20H18N6O2
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)C)C(=O)C
InChI
InChI=1S/C20H18N6O2/c1-11-8-15(13(3)27)9-12(2)17(11)28-20-25-18(22)24-19(26-20)23-16-6-4-14(10-21)5-7-16/h4-9H,1-3H3,(H3,22,23,24,25,26)
InChIKey
NAHFVGNZSYSRML-UHFFFAOYSA-N
Compound name
4-[[4-(4-acetyl-2,6-dimethylphenoxy)-6-amino-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

374.1491 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.15638 193.8
[M+Na]+ 397.13832 203.1
[M-H]- 373.14182 197.0
[M+NH4]+ 392.18292 199.2
[M+K]+ 413.11226 196.7
[M+H-H2O]+ 357.14636 175.4
[M+HCOO]- 419.14730 209.7
[M+CH3COO]- 433.16295 233.7
[M+Na-2H]- 395.12377 194.5
[M]+ 374.14855 188.8
[M]- 374.14965 188.8
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

patents stripe