CID 11823349

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

Structural Information

Molecular Formula
C10H10ClN3O5S
SMILES
CCN1CC(=O)NC2=C(C=C(C=C2S1(=O)=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C10H10ClN3O5S/c1-2-13-5-9(15)12-10-7(14(16)17)3-6(11)4-8(10)20(13,18)19/h3-4H,2,5H2,1H3,(H,12,15)
InChIKey
CPNQMRAFKALGPS-UHFFFAOYSA-N
Compound name
8-chloro-2-ethyl-6-nitro-1,1-dioxo-3,5-dihydro-1lambda6,2,5-benzothiadiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.00296 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.01024 161.3
[M+Na]+ 341.99218 169.5
[M-H]- 317.99568 163.5
[M+NH4]+ 337.03678 175.0
[M+K]+ 357.96612 166.1
[M+H-H2O]+ 302.00022 159.2
[M+HCOO]- 364.00116 170.5
[M+CH3COO]- 378.01681 194.2
[M+Na-2H]- 339.97763 166.4
[M]+ 319.00241 159.8
[M]- 319.00351 159.8
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

No patent data available for this compound.