CID 97113

49844-90-8

Structural Information

Molecular Formula

C₅H₅ClN₂S

SMILES

CSC1=NC=CC(=N1)Cl

InChI

InChI=1S/C5H5ClN2S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3

InChIKey

DFOHHQRGDOQMKG-UHFFFAOYSA-N

Compound name

4-chloro-2-methylsulfanylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1762
Patents: 159.98619 Da
Monoisotopic Mass: 2.0
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]+	160.99347	124.8
[M+Na]+	182.97541	135.9
[M-H]-	158.97891	126.5
[M+NH4]+	178.02001	144.8
[M+K]+	198.94935	132.1
[M+H-H2O]+	142.98345	119.2
[M+HCOO]-	204.98439	138.2
[M+CH3COO]-	219.00004	173.6
[M+Na-2H]-	180.96086	130.4
[M]+	159.98564	128.4
[M]-	159.98674	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe