CID 5278215

6-nitro-1,4-dihydro-2,3-benzodithiine

Structural Information

Molecular Formula
C8H7NO2S2
SMILES
C1C2=C(CSS1)C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO2S2/c10-9(11)8-2-1-6-4-12-13-5-7(6)3-8/h1-3H,4-5H2
InChIKey
JJGNCPVCVNVHLO-UHFFFAOYSA-N
Compound name
6-nitro-1,4-dihydro-2,3-benzodithiine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

212.99182 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.99910 135.7
[M+Na]+ 235.98104 142.0
[M-H]- 211.98454 139.4
[M+NH4]+ 231.02564 154.7
[M+K]+ 251.95498 134.0
[M+H-H2O]+ 195.98908 134.5
[M+HCOO]- 257.99002 147.7
[M+CH3COO]- 272.00567 177.9
[M+Na-2H]- 233.96649 141.4
[M]+ 212.99127 132.8
[M]- 212.99237 132.8
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.