CID 505433

4-[[4-amino-6-[(3-ethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C19H18N6O
SMILES
CCOC1=CC=CC(=C1)CC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N
InChI
InChI=1S/C19H18N6O/c1-2-26-16-5-3-4-14(10-16)11-17-23-18(21)25-19(24-17)22-15-8-6-13(12-20)7-9-15/h3-10H,2,11H2,1H3,(H3,21,22,23,24,25)
InChIKey
NZKPBIJHHVNPJG-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-[(3-ethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.1542 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.16148 184.1
[M+Na]+ 369.14342 192.6
[M-H]- 345.14692 186.5
[M+NH4]+ 364.18802 190.3
[M+K]+ 385.11736 185.3
[M+H-H2O]+ 329.15146 165.4
[M+HCOO]- 391.15240 200.9
[M+CH3COO]- 405.16805 191.1
[M+Na-2H]- 367.12887 187.9
[M]+ 346.15365 178.1
[M]- 346.15475 178.1
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.