CID 505432

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

Structural Information

Molecular Formula
C18H16N6O
SMILES
COC1=CC=CC(=C1)CC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N
InChI
InChI=1S/C18H16N6O/c1-25-15-4-2-3-13(9-15)10-16-22-17(20)24-18(23-16)21-14-7-5-12(11-19)6-8-14/h2-9H,10H2,1H3,(H3,20,21,22,23,24)
InChIKey
QWTWAVFNYJRMLN-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.13855 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.14583 180.5
[M+Na]+ 355.12777 189.5
[M-H]- 331.13127 183.1
[M+NH4]+ 350.17237 187.2
[M+K]+ 371.10171 182.4
[M+H-H2O]+ 315.13581 162.0
[M+HCOO]- 377.13675 197.7
[M+CH3COO]- 391.15240 187.9
[M+Na-2H]- 353.11322 184.8
[M]+ 332.13800 174.2
[M]- 332.13910 174.2
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.