CID 16074428

1,2,5-benzothiadiazepin-4(5h)-one, 8-chloro-6-nitro-2,3-dihydro-, 1,1-dioxide

Structural Information

Molecular Formula
C8H6ClN3O5S
SMILES
C1C(=O)NC2=C(C=C(C=C2S(=O)(=O)N1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H6ClN3O5S/c9-4-1-5(12(14)15)8-6(2-4)18(16,17)10-3-7(13)11-8/h1-2,10H,3H2,(H,11,13)
InChIKey
JLWASVRICVLUHD-UHFFFAOYSA-N
Compound name
8-chloro-6-nitro-1,1-dioxo-3,5-dihydro-2H-1lambda6,2,5-benzothiadiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

290.97168 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.97896 153.4
[M+Na]+ 313.96090 161.2
[M-H]- 289.96440 154.2
[M+NH4]+ 309.00550 167.2
[M+K]+ 329.93484 157.4
[M+H-H2O]+ 273.96894 151.6
[M+HCOO]- 335.96988 161.8
[M+CH3COO]- 349.98553 185.1
[M+Na-2H]- 311.94635 159.5
[M]+ 290.97113 149.2
[M]- 290.97223 149.2
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

No patent data available for this compound.