CID 2761281

127346-42-3

Structural Information

Molecular Formula

C₄H₅N₃O₂S₂

SMILES

CSC1=NC(=C(S1)[N+](=O)[O-])N

InChI

InChI=1S/C4H5N3O2S2/c1-10-4-6-2(5)3(11-4)7(8)9/h5H2,1H3

InChIKey

ZPCLHYJMLDEAHT-UHFFFAOYSA-N

Compound name

2-methylsulfanyl-5-nitro-1,3-thiazol-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 190.98232 Da
Monoisotopic Mass: 2.2
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]+	191.98960	131.6
[M+Na]+	213.97154	140.4
[M-H]-	189.97504	134.1
[M+NH4]+	209.01614	151.0
[M+K]+	229.94548	132.8
[M+H-H2O]+	173.97958	130.0
[M+HCOO]-	235.98052	147.1
[M+CH3COO]-	249.99617	175.3
[M+Na-2H]-	211.95699	134.2
[M]+	190.98177	130.4
[M]-	190.98287	130.4

Literature stripe

literature stripe

Patent stripe

patents stripe