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

2
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

literature stripe

Patent stripe

patents stripe