CID 11345458

1979-96-0

Structural Information

Molecular Formula

C₅H₃Cl₂N₃O₂S

SMILES

CSC1=NC(=C(C(=N1)Cl)[N+](=O)[O-])Cl

InChI

InChI=1S/C5H3Cl2N3O2S/c1-13-5-8-3(6)2(10(11)12)4(7)9-5/h1H3

InChIKey

GHAWBARMICSLQS-UHFFFAOYSA-N

Compound name

4,6-dichloro-2-methylsulfanyl-5-nitropyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 264
Patents: 238.9323 Da
Monoisotopic Mass: 2.8
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]+	239.939576	139.6
[M+Na]+	261.921518	149.8
[M-H]-	237.925024	140.8
[M+NH4]+	256.966123	155.8
[M+K]+	277.895458	141.5
[M+H-H2O]+	221.929560	139.3
[M+HCOO]-	283.930501	148.7
[M+CH3COO]-	297.946151	181.9
[M+Na-2H]-	259.906966	144.4
[M]+	238.93175142	142.7
[M]-	238.93284858	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe