CID 21408171

4-chloro-5-(methylsulfanyl)pyrimidine

Structural Information

Molecular Formula

C₅H₅ClN₂S

SMILES

CSC1=CN=CN=C1Cl

InChI

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

InChIKey

OCTPCXCOQJZUTH-UHFFFAOYSA-N

Compound name

4-chloro-5-methylsulfanylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 159.98619 Da
Monoisotopic Mass: 1.7
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	128.1
[M+Na]+	182.97541	143.0
[M+NH4]+	178.02001	137.8
[M+K]+	198.94935	133.5
[M-H]-	158.97891	130.2
[M+Na-2H]-	180.96086	135.7
[M]+	159.98564	131.6
[M]-	159.98674	131.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe