CID 59419386

148256-82-0

Structural Information

Molecular Formula

C₆H₅ClN₂OS

SMILES

CSC1=NC=C(C(=N1)Cl)C=O

InChI

InChI=1S/C6H5ClN2OS/c1-11-6-8-2-4(3-10)5(7)9-6/h2-3H,1H3

InChIKey

VMNYMIKGYQYJHK-UHFFFAOYSA-N

Compound name

4-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 232
Patents: 187.98111 Da
Monoisotopic Mass: 1.5
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]+	188.988386	131.7
[M+Na]+	210.970328	143.3
[M-H]-	186.973834	133.6
[M+NH4]+	206.014933	150.7
[M+K]+	226.944268	139.1
[M+H-H2O]+	170.978370	126.0
[M+HCOO]-	232.979311	145.1
[M+CH3COO]-	246.994961	178.7
[M+Na-2H]-	208.955776	136.1
[M]+	187.98056142	136.7
[M]-	187.98165858	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe