CID 5361852

Dibenzothiophene, 3-nitro-, 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

53
Patents

245.01466 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.02194 148.1
[M+Na]+ 268.00388 158.0
[M-H]- 244.00738 154.6
[M+NH4]+ 263.04848 169.3
[M+K]+ 283.97782 149.8
[M+H-H2O]+ 228.01192 147.4
[M+HCOO]- 290.01286 168.4
[M+CH3COO]- 304.02851 185.3
[M+Na-2H]- 265.98933 155.2
[M]+ 245.01411 150.2
[M]- 245.01521 150.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.