CID 16074542

Chembl375446

Structural Information

Molecular Formula
C15H18ClN5O
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC=NC(=N2)NC)Cl)C
InChI
InChI=1S/C15H18ClN5O/c1-10(2)6-7-22-13-8-11(4-5-12(13)16)20-15-19-9-18-14(17-3)21-15/h4-6,8-9H,7H2,1-3H3,(H2,17,18,19,20,21)
InChIKey
FGDGBDWYGCJNPK-UHFFFAOYSA-N
Compound name
2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.12 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.12728 174.8
[M+Na]+ 342.10922 182.8
[M-H]- 318.11272 177.5
[M+NH4]+ 337.15382 185.5
[M+K]+ 358.08316 176.6
[M+H-H2O]+ 302.11726 164.8
[M+HCOO]- 364.11820 191.6
[M+CH3COO]- 378.13385 211.6
[M+Na-2H]- 340.09467 179.7
[M]+ 319.11945 177.6
[M]- 319.12055 177.6
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.