CID 95072

2-nitrodibenzothiophene

Structural Information

Molecular Formula

C₁₂H₇NO₂S

SMILES

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

InChI

InChI=1S/C12H7NO2S/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7H

InChIKey

GXLYVLHWXVRVKI-UHFFFAOYSA-N

Compound name

2-nitrodibenzothiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 93
Patents: 229.01974 Da
Monoisotopic Mass: 4.2
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]+	230.02702	141.5
[M+Na]+	252.00896	157.3
[M+NH4]+	247.05356	152.7
[M+K]+	267.98290	151.5
[M-H]-	228.01246	147.1
[M+Na-2H]-	249.99441	149.3
[M]+	229.01919	146.0
[M]-	229.02029	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe