CID 49767420

4-pyrimidinamine, 5-chloro-6-ethenyl-n,n-dimethyl-2-(methylthio)-

Structural Information

Molecular Formula
C9H12ClN3S
SMILES
CN(C)C1=NC(=NC(=C1Cl)C=C)SC
InChI
InChI=1S/C9H12ClN3S/c1-5-6-7(10)8(13(2)3)12-9(11-6)14-4/h5H,1H2,2-4H3
InChIKey
AQORQFRGLJEKAI-UHFFFAOYSA-N
Compound name
5-chloro-6-ethenyl-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

229.04405 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.05133 146.2
[M+Na]+ 252.03327 156.8
[M-H]- 228.03677 149.3
[M+NH4]+ 247.07787 164.2
[M+K]+ 268.00721 152.5
[M+H-H2O]+ 212.04131 139.7
[M+HCOO]- 274.04225 159.8
[M+CH3COO]- 288.05790 195.1
[M+Na-2H]- 250.01872 148.2
[M]+ 229.04350 151.9
[M]- 229.04460 151.9
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.