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

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

literature stripe

Patent stripe

patents stripe