CID 100483

Sr 2512

Structural Information

Molecular Formula

C₆H₉N₃O₃S

SMILES

CS(=O)CCN1C=CN=C1[N+](=O)[O-]

InChI

InChI=1S/C6H9N3O3S/c1-13(12)5-4-8-3-2-7-6(8)9(10)11/h2-3H,4-5H2,1H3

InChIKey

QLUPQWGVSUSFPS-UHFFFAOYSA-N

Compound name

1-(2-methylsulfinylethyl)-2-nitroimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.03647 Da
Monoisotopic Mass: -0.7
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]+	204.04375	138.9
[M+Na]+	226.02569	149.3
[M+NH4]+	221.07029	145.6
[M+K]+	241.99963	147.6
[M-H]-	202.02919	139.3
[M+Na-2H]-	224.01114	142.3
[M]+	203.03592	140.5
[M]-	203.03702	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.