CID 16074436

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

Structural Information

Molecular Formula
C13H15ClN2O2S2
SMILES
CC=CCN1C(C(=S)NC2=C(S1(=O)=O)C=C(C=C2)Cl)C
InChI
InChI=1S/C13H15ClN2O2S2/c1-3-4-7-16-9(2)13(19)15-11-6-5-10(14)8-12(11)20(16,17)18/h3-6,8-9H,7H2,1-2H3,(H,15,19)
InChIKey
IBCCICWPHQWKNW-UHFFFAOYSA-N
Compound name
2-but-2-enyl-8-chloro-3-methyl-1,1-dioxo-3,5-dihydro-1lambda6,2,5-benzothiadiazepine-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.02634 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.03362 166.1
[M+Na]+ 353.01556 174.8
[M-H]- 329.01906 167.3
[M+NH4]+ 348.06016 180.6
[M+K]+ 368.98950 171.7
[M+H-H2O]+ 313.02360 160.3
[M+HCOO]- 375.02454 167.9
[M+CH3COO]- 389.04019 175.2
[M+Na-2H]- 351.00101 165.6
[M]+ 330.02579 165.7
[M]- 330.02689 165.7
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.