CID 21408171

4-chloro-5-(methylsulfanyl)pyrimidine

Structural Information

Molecular Formula
C5H5ClN2S
SMILES
CSC1=CN=CN=C1Cl
InChI
InChI=1S/C5H5ClN2S/c1-9-4-2-7-3-8-5(4)6/h2-3H,1H3
InChIKey
OCTPCXCOQJZUTH-UHFFFAOYSA-N
Compound name
4-chloro-5-methylsulfanylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

159.98619 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.993466 124.8
[M+Na]+ 182.975408 135.9
[M-H]- 158.978914 126.5
[M+NH4]+ 178.020013 144.8
[M+K]+ 198.949348 132.1
[M+H-H2O]+ 142.983450 119.2
[M+HCOO]- 204.984391 138.2
[M+CH3COO]- 219.000041 173.6
[M+Na-2H]- 180.960856 130.4
[M]+ 159.98564142 128.4
[M]- 159.98673858 128.4
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

patents stripe