CID 16074548

Chembl221081

Structural Information

Molecular Formula
C16H17N5O2
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC(=NC=N2)OC)C#N)C
InChI
InChI=1S/C16H17N5O2/c1-11(2)6-7-23-14-8-13(5-4-12(14)9-17)20-15-18-10-19-16(21-15)22-3/h4-6,8,10H,7H2,1-3H3,(H,18,19,20,21)
InChIKey
IKVPFUHKLCDSDC-UHFFFAOYSA-N
Compound name
4-[(4-methoxy-1,3,5-triazin-2-yl)amino]-2-(3-methylbut-2-enoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

311.1382 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.14548 171.3
[M+Na]+ 334.12742 179.7
[M-H]- 310.13092 172.0
[M+NH4]+ 329.17202 179.7
[M+K]+ 350.10136 175.2
[M+H-H2O]+ 294.13546 153.9
[M+HCOO]- 356.13640 187.4
[M+CH3COO]- 370.15205 218.5
[M+Na-2H]- 332.11287 174.8
[M]+ 311.13765 168.1
[M]- 311.13875 168.1
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.