CID 4614004

33097-11-9

Structural Information

Molecular Formula

C₆H₄Cl₂N₂OS

SMILES

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

InChI

InChI=1S/C6H4Cl2N2OS/c1-12-6-9-4(7)3(2-11)5(8)10-6/h2H,1H3

InChIKey

MRHGOAKYYORQGQ-UHFFFAOYSA-N

Compound name

4,6-dichloro-2-methylsulfanylpyrimidine-5-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 276
Patents: 221.94214 Da
Monoisotopic Mass: 2.4
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]+	222.94942	136.3
[M+Na]+	244.93136	148.7
[M-H]-	220.93486	137.9
[M+NH4]+	239.97596	154.5
[M+K]+	260.90530	143.5
[M+H-H2O]+	204.93940	131.5
[M+HCOO]-	266.94034	144.5
[M+CH3COO]-	280.95599	184.6
[M+Na-2H]-	242.91681	139.3
[M]+	221.94159	142.3
[M]-	221.94269	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe