CID 16074433

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

Structural Information

Molecular Formula
C13H15ClN2O3S
SMILES
CC1C(=O)NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1CC(=C)C
InChI
InChI=1S/C13H15ClN2O3S/c1-8(2)7-16-9(3)13(17)15-11-5-4-10(14)6-12(11)20(16,18)19/h4-6,9H,1,7H2,2-3H3,(H,15,17)
InChIKey
MXQGVTBTVMTXHG-UHFFFAOYSA-N
Compound name
8-chloro-3-methyl-2-(2-methylprop-2-enyl)-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

314.0492 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.05648 160.8
[M+Na]+ 337.03842 170.3
[M-H]- 313.04192 162.9
[M+NH4]+ 332.08302 176.0
[M+K]+ 353.01236 169.1
[M+H-H2O]+ 297.04646 154.9
[M+HCOO]- 359.04740 167.5
[M+CH3COO]- 373.06305 201.8
[M+Na-2H]- 335.02387 161.6
[M]+ 314.04865 161.0
[M]- 314.04975 161.0
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.