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: 30
Patents: 217.99167 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	218.998946	139.1
[M+Na]+	240.980888	150.0
[M-H]-	216.984394	141.0
[M+NH4]+	236.025493	156.9
[M+K]+	256.954828	146.5
[M+H-H2O]+	200.988930	133.3
[M+HCOO]-	262.989871	151.5
[M+CH3COO]-	277.005521	183.9
[M+Na-2H]-	238.966336	142.2
[M]+	217.99112142	145.4
[M]-	217.99221858	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe