CID 65473

Sulbenox

Structural Information

Molecular Formula

C₉H₁₀N₂O₂S

SMILES

C1CC(=O)C2=C(C1NC(=O)N)C=CS2

InChI

InChI=1S/C9H10N2O2S/c10-9(13)11-6-1-2-7(12)8-5(6)3-4-14-8/h3-4,6H,1-2H2,(H3,10,11,13)

InChIKey

KNKOUDKOHSNMEL-UHFFFAOYSA-N

Compound name

(7-oxo-5,6-dihydro-4H-1-benzothiophen-4-yl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 931
Patents: 210.0463 Da
Monoisotopic Mass: 0.4
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]+	211.05358	142.1
[M+Na]+	233.03552	149.4
[M-H]-	209.03902	146.2
[M+NH4]+	228.08012	163.5
[M+K]+	249.00946	146.3
[M+H-H2O]+	193.04356	136.8
[M+HCOO]-	255.04450	160.3
[M+CH3COO]-	269.06015	187.3
[M+Na-2H]-	231.02097	144.0
[M]+	210.04575	140.4
[M]-	210.04685	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe