CID 16074435

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

Structural Information

Molecular Formula
C13H15ClN2O3S
SMILES
CC=CCN1C(C(=O)NC2=C(S1(=O)=O)C=C(C=C2)Cl)C
InChI
InChI=1S/C13H15ClN2O3S/c1-3-4-7-16-9(2)13(17)15-11-6-5-10(14)8-12(11)20(16,18)19/h3-6,8-9H,7H2,1-2H3,(H,15,17)
InChIKey
BGHBUFVNBZJAIL-UHFFFAOYSA-N
Compound name
2-but-2-enyl-8-chloro-3-methyl-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

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.05648 162.6
[M+Na]+ 337.03842 172.5
[M-H]- 313.04192 164.6
[M+NH4]+ 332.08302 178.0
[M+K]+ 353.01236 170.7
[M+H-H2O]+ 297.04646 156.4
[M+HCOO]- 359.04740 170.2
[M+CH3COO]- 373.06305 200.4
[M+Na-2H]- 335.02387 164.1
[M]+ 314.04865 163.2
[M]- 314.04975 163.2
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.