CID 15956125

Chembl381722

Structural Information

Molecular Formula
C16H18ClN3OS
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC=CC(=N2)SC)Cl)C
InChI
InChI=1S/C16H18ClN3OS/c1-11(2)7-9-21-14-10-12(4-5-13(14)17)19-16-18-8-6-15(20-16)22-3/h4-8,10H,9H2,1-3H3,(H,18,19,20)
InChIKey
OUYLXGXALMVIFN-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-4-methylsulfanylpyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

335.0859 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09318 175.3
[M+Na]+ 358.07512 183.8
[M-H]- 334.07862 179.4
[M+NH4]+ 353.11972 187.8
[M+K]+ 374.04906 176.8
[M+H-H2O]+ 318.08316 166.9
[M+HCOO]- 380.08410 187.0
[M+CH3COO]- 394.09975 210.3
[M+Na-2H]- 356.06057 176.3
[M]+ 335.08535 180.6
[M]- 335.08645 180.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.