CID 16074549

Chembl375067

Structural Information

Molecular Formula
C15H16N6O
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC=NC(=N2)N)C#N)C
InChI
InChI=1S/C15H16N6O/c1-10(2)5-6-22-13-7-12(4-3-11(13)8-16)20-15-19-9-18-14(17)21-15/h3-5,7,9H,6H2,1-2H3,(H3,17,18,19,20,21)
InChIKey
KZMQSNVGWIHZBI-UHFFFAOYSA-N
Compound name
4-[(4-amino-1,3,5-triazin-2-yl)amino]-2-(3-methylbut-2-enoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.13855 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.14583 170.5
[M+Na]+ 319.12777 178.5
[M-H]- 295.13127 170.8
[M+NH4]+ 314.17237 179.0
[M+K]+ 335.10171 173.7
[M+H-H2O]+ 279.13581 153.2
[M+HCOO]- 341.13675 187.0
[M+CH3COO]- 355.15240 218.1
[M+Na-2H]- 317.11322 173.8
[M]+ 296.13800 164.3
[M]- 296.13910 164.3
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.