CID 71304416

883870-28-8

Structural Information

Molecular Formula

C₇H₆Cl₂N₂O₂S

SMILES

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

InChI

InChI=1S/C7H6Cl2N2O2S/c1-13-6(12)3-4(8)10-7(14-2)11-5(3)9/h1-2H3

InChIKey

XURMLXHLZQXOFN-UHFFFAOYSA-N

Compound name

methyl 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 251.9527 Da
Monoisotopic Mass: 2.8
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]+	252.959976	142.9
[M+Na]+	274.941918	154.5
[M-H]-	250.945424	144.5
[M+NH4]+	269.986523	159.9
[M+K]+	290.915858	150.0
[M+H-H2O]+	234.949960	138.0
[M+HCOO]-	296.950901	150.2
[M+CH3COO]-	310.966551	189.7
[M+Na-2H]-	272.927366	144.7
[M]+	251.95215142	150.1
[M]-	251.95324858	150.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe