CID 10871340

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

Structural Information

Molecular Formula
C11H12ClN3O5S
SMILES
CCN1C(C(=O)NC2=C(C=C(C=C2S1(=O)=O)Cl)[N+](=O)[O-])C
InChI
InChI=1S/C11H12ClN3O5S/c1-3-14-6(2)11(16)13-10-8(15(17)18)4-7(12)5-9(10)21(14,19)20/h4-6H,3H2,1-2H3,(H,13,16)
InChIKey
GZWADBUIECKUOX-UHFFFAOYSA-N
Compound name
8-chloro-2-ethyl-3-methyl-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

333.01862 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.02590 165.1
[M+Na]+ 356.00784 173.6
[M-H]- 332.01134 167.3
[M+NH4]+ 351.05244 178.5
[M+K]+ 371.98178 170.1
[M+H-H2O]+ 316.01588 163.1
[M+HCOO]- 378.01682 173.8
[M+CH3COO]- 392.03247 198.2
[M+Na-2H]- 353.99329 169.2
[M]+ 333.01807 164.2
[M]- 333.01917 164.2
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.