CID 363889

2-nitro-dibenzothiophene 5,5-dioxide

Structural Information

Molecular Formula
C12H7NO4S
SMILES
C1=CC=C2C(=C1)C3=C(S2(=O)=O)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C12H7NO4S/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)18(12,16)17/h1-7H
InChIKey
RKNBFSKANRFUQQ-UHFFFAOYSA-N
Compound name
2-nitrodibenzothiophene 5,5-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

261.00958 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.01686 151.3
[M+Na]+ 283.99880 162.1
[M-H]- 260.00230 157.9
[M+NH4]+ 279.04340 173.6
[M+K]+ 299.97274 153.9
[M+H-H2O]+ 244.00684 150.9
[M+HCOO]- 306.00778 171.7
[M+CH3COO]- 320.02343 185.9
[M+Na-2H]- 281.98425 160.1
[M]+ 261.00903 154.4
[M]- 261.01013 154.4
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

patents stripe