CID 16074551

Chembl218519

Structural Information

Molecular Formula
C16H17N5OS
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC(=NC=N2)SC)C#N)C
InChI
InChI=1S/C16H17N5OS/c1-11(2)6-7-22-14-8-13(5-4-12(14)9-17)20-15-18-10-19-16(21-15)23-3/h4-6,8,10H,7H2,1-3H3,(H,18,19,20,21)
InChIKey
LAVWJOYPWHPGDY-UHFFFAOYSA-N
Compound name
2-(3-methylbut-2-enoxy)-4-[(4-methylsulfanyl-1,3,5-triazin-2-yl)amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.1154 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.12268 176.9
[M+Na]+ 350.10462 185.9
[M-H]- 326.10812 178.3
[M+NH4]+ 345.14922 185.8
[M+K]+ 366.07856 180.5
[M+H-H2O]+ 310.11266 160.4
[M+HCOO]- 372.11360 188.2
[M+CH3COO]- 386.12925 219.7
[M+Na-2H]- 348.09007 177.9
[M]+ 327.11485 174.6
[M]- 327.11595 174.6
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.