CID 238726

Methyl 6-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylate

Structural Information

Molecular Formula
C7H7ClN2O2S
SMILES
COC(=O)C1=CC(=NC(=N1)SC)Cl
InChI
InChI=1S/C7H7ClN2O2S/c1-12-6(11)4-3-5(8)10-7(9-4)13-2/h3H,1-2H3
InChIKey
UINYJUUWILMROT-UHFFFAOYSA-N
Compound name
methyl 6-chloro-2-methylsulfanylpyrimidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

217.99167 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.99895 139.1
[M+Na]+ 240.98089 150.0
[M-H]- 216.98439 141.0
[M+NH4]+ 236.02549 156.9
[M+K]+ 256.95483 146.5
[M+H-H2O]+ 200.98893 133.3
[M+HCOO]- 262.98987 151.5
[M+CH3COO]- 277.00552 183.9
[M+Na-2H]- 238.96634 142.2
[M]+ 217.99112 145.4
[M]- 217.99222 145.4
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