CID 15956131

Chembl427198

Structural Information

Molecular Formula
C16H19ClN4O
SMILES
CC1=CC(=NC(=N1)NC2=CC(=C(C=C2)Cl)OCC=C(C)C)N
InChI
InChI=1S/C16H19ClN4O/c1-10(2)6-7-22-14-9-12(4-5-13(14)17)20-16-19-11(3)8-15(18)21-16/h4-6,8-9H,7H2,1-3H3,(H3,18,19,20,21)
InChIKey
LPRLDCQUISINBL-UHFFFAOYSA-N
Compound name
2-N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-6-methylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.12473 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.13201 176.3
[M+Na]+ 341.11395 184.8
[M-H]- 317.11745 180.1
[M+NH4]+ 336.15855 188.5
[M+K]+ 357.08789 178.4
[M+H-H2O]+ 301.12199 167.4
[M+HCOO]- 363.12293 193.5
[M+CH3COO]- 377.13858 212.5
[M+Na-2H]- 339.09940 178.5
[M]+ 318.12418 178.4
[M]- 318.12528 178.4
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.