CID 505431

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

Structural Information

Molecular Formula
C19H18N6O2
SMILES
COC1=CC(=C(C=C1)OC)CC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N
InChI
InChI=1S/C19H18N6O2/c1-26-15-7-8-16(27-2)13(9-15)10-17-23-18(21)25-19(24-17)22-14-5-3-12(11-20)4-6-14/h3-9H,10H2,1-2H3,(H3,21,22,23,24,25)
InChIKey
JREXIUOIWMSYOK-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-[(2,5-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.1491 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.15638 187.3
[M+Na]+ 385.13832 196.3
[M-H]- 361.14182 190.1
[M+NH4]+ 380.18292 193.0
[M+K]+ 401.11226 189.9
[M+H-H2O]+ 345.14636 168.6
[M+HCOO]- 407.14730 204.3
[M+CH3COO]- 421.16295 194.4
[M+Na-2H]- 383.12377 190.4
[M]+ 362.14855 182.8
[M]- 362.14965 182.8
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

No patent data available for this compound.