CID 85938240

66116-82-3

Structural Information

Molecular Formula

C₇H₇ClN₂OS

SMILES

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

InChI

InChI=1S/C7H7ClN2OS/c1-4(11)5-3-9-7(12-2)10-6(5)8/h3H,1-2H3

InChIKey

QHVLBWJEWVZLQX-UHFFFAOYSA-N

Compound name

1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 201.99677 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]+	203.00405	140.0
[M+Na]+	224.98599	154.1
[M+NH4]+	220.03059	148.5
[M+K]+	240.95993	145.6
[M-H]-	200.98949	141.2
[M+Na-2H]-	222.97144	146.0
[M]+	201.99622	143.1
[M]-	201.99732	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe