CID 7140344

38275-39-7

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: 37
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]+	218.99895	143.3
[M+Na]+	240.98089	156.8
[M+NH4]+	236.02549	151.1
[M+K]+	256.95483	148.9
[M-H]-	216.98439	143.9
[M+Na-2H]-	238.96634	148.8
[M]+	217.99112	146.0
[M]-	217.99222	146.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe