CID 16074550

Chembl218518

Structural Information

Molecular Formula
C17H19N5O3
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC(=NC(=N2)OC)OC)C#N)C
InChI
InChI=1S/C17H19N5O3/c1-11(2)7-8-25-14-9-13(6-5-12(14)10-18)19-15-20-16(23-3)22-17(21-15)24-4/h5-7,9H,8H2,1-4H3,(H,19,20,21,22)
InChIKey
XTSYWXQRCZUWDO-UHFFFAOYSA-N
Compound name
4-[(4,6-dimethoxy-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

341.1488 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.15608 177.3
[M+Na]+ 364.13802 185.8
[M-H]- 340.14152 178.2
[M+NH4]+ 359.18262 184.8
[M+K]+ 380.11196 182.0
[M+H-H2O]+ 324.14606 159.8
[M+HCOO]- 386.14700 193.3
[M+CH3COO]- 400.16265 224.2
[M+Na-2H]- 362.12347 179.8
[M]+ 341.14825 176.1
[M]- 341.14935 176.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.