CID 16074552

Chembl374947

Structural Information

Molecular Formula
C16H18N6O2
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC(=NC(=N2)N)OC)C#N)C
InChI
InChI=1S/C16H18N6O2/c1-10(2)6-7-24-13-8-12(5-4-11(13)9-17)19-15-20-14(18)21-16(22-15)23-3/h4-6,8H,7H2,1-3H3,(H3,18,19,20,21,22)
InChIKey
XIPGSHIZSJQWLT-UHFFFAOYSA-N
Compound name
4-[(4-amino-6-methoxy-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

326.1491 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15638 176.8
[M+Na]+ 349.13832 185.0
[M-H]- 325.14182 177.4
[M+NH4]+ 344.18292 184.4
[M+K]+ 365.11226 180.8
[M+H-H2O]+ 309.14636 159.5
[M+HCOO]- 371.14730 193.2
[M+CH3COO]- 385.16295 223.9
[M+Na-2H]- 347.12377 179.0
[M]+ 326.14855 172.5
[M]- 326.14965 172.5
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.