CID 7140344

5-pyrimidinecarboxylic acid, 4-chloro-2-(methylthio)-, methyl ester

Structural Information

Molecular Formula

C₇H₇ClN₂O₂S

SMILES

COC(=O)C1=CN=C(N=C1Cl)SC

InChI

InChI=1S/C7H7ClN2O2S/c1-12-6(11)4-3-9-7(13-2)10-5(4)8/h3H,1-2H3

InChIKey

CWCIRKYVMLTHRR-UHFFFAOYSA-N

Compound name

methyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 217.99167 Da
Monoisotopic Mass: 1.9
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