CID 4558365

2,8-dinitrodibenzothiophene

Structural Information

Molecular Formula
C12H6N2O4S
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C3=C(S2)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C12H6N2O4S/c15-13(16)7-1-3-11-9(5-7)10-6-8(14(17)18)2-4-12(10)19-11/h1-6H
InChIKey
VMQHOWOVMXIROE-UHFFFAOYSA-N
Compound name
2,8-dinitrodibenzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

274.00482 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.01210 156.8
[M+Na]+ 296.99404 164.5
[M-H]- 272.99754 162.9
[M+NH4]+ 292.03864 174.7
[M+K]+ 312.96798 152.5
[M+H-H2O]+ 257.00208 159.4
[M+HCOO]- 319.00302 177.7
[M+CH3COO]- 333.01867 186.6
[M+Na-2H]- 294.97949 165.9
[M]+ 274.00427 157.1
[M]- 274.00537 157.1
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