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

99
Patents

229.01974 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.02702 144.2
[M+Na]+ 252.00896 154.4
[M-H]- 228.01246 150.9
[M+NH4]+ 247.05356 166.1
[M+K]+ 267.98290 146.1
[M+H-H2O]+ 212.01700 143.4
[M+HCOO]- 274.01794 165.7
[M+CH3COO]- 288.03359 182.8
[M+Na-2H]- 249.99441 152.6
[M]+ 229.01919 146.7
[M]- 229.02029 146.7
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