CID 5361852

3-nitrodibenzothiophene-5-oxide

Structural Information

Molecular Formula

C₁₂H₇NO₃S

SMILES

C1=CC=C2C(=C1)C3=C(S2=O)C=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C12H7NO3S/c14-13(15)8-5-6-10-9-3-1-2-4-11(9)17(16)12(10)7-8/h1-7H

InChIKey

BBSNLPXHXFJCJE-UHFFFAOYSA-N

Compound name

3-nitrodibenzothiophene 5-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 60
Patents: 245.01466 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]+	246.02194	145.9
[M+Na]+	268.00388	160.6
[M+NH4]+	263.04848	156.1
[M+K]+	283.97782	155.6
[M-H]-	244.00738	150.5
[M+Na-2H]-	265.98933	152.0
[M]+	245.01411	149.8
[M]-	245.01521	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe