CID 72699144

4,6-dichloro-2-(methylthio)pyrimidine-5-carbonyl chloride

Structural Information

Molecular Formula
C6H3Cl3N2OS
SMILES
CSC1=NC(=C(C(=N1)Cl)C(=O)Cl)Cl
InChI
InChI=1S/C6H3Cl3N2OS/c1-13-6-10-3(7)2(5(9)12)4(8)11-6/h1H3
InChIKey
MHZGWIOWCZZQNF-UHFFFAOYSA-N
Compound name
4,6-dichloro-2-methylsulfanylpyrimidine-5-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

255.90317 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.91045 140.4
[M+Na]+ 278.89239 152.1
[M-H]- 254.89589 141.0
[M+NH4]+ 273.93699 157.1
[M+K]+ 294.86633 146.8
[M+H-H2O]+ 238.90043 136.4
[M+HCOO]- 300.90137 142.3
[M+CH3COO]- 314.91702 190.8
[M+Na-2H]- 276.87784 141.6
[M]+ 255.90262 145.6
[M]- 255.90372 145.6
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

patents stripe