CID 18969078

55084-66-7

Structural Information

Molecular Formula

C₆H₄Cl₂N₂OS

SMILES

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

InChI

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

InChIKey

NMFCRGDGVPCDHH-UHFFFAOYSA-N

Compound name

4-chloro-2-methylsulfanylpyrimidine-5-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 221.94214 Da
Monoisotopic Mass: 2.5
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]+	222.949416	135.7
[M+Na]+	244.931358	147.1
[M-H]-	220.934864	137.1
[M+NH4]+	239.975963	153.6
[M+K]+	260.905298	142.3
[M+H-H2O]+	204.939400	130.9
[M+HCOO]-	266.940341	143.1
[M+CH3COO]-	280.955991	184.3
[M+Na-2H]-	242.916806	138.6
[M]+	221.94159142	140.9
[M]-	221.94268858	140.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe