CID 16074434

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

Structural Information

Molecular Formula
C13H15ClN2O2S2
SMILES
CC1C(=S)NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1CC(=C)C
InChI
InChI=1S/C13H15ClN2O2S2/c1-8(2)7-16-9(3)13(19)15-11-5-4-10(14)6-12(11)20(16,17)18/h4-6,9H,1,7H2,2-3H3,(H,15,19)
InChIKey
HAYFNERURASJEU-UHFFFAOYSA-N
Compound name
8-chloro-3-methyl-2-(2-methylprop-2-enyl)-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

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.03362 164.2
[M+Na]+ 353.01556 172.5
[M-H]- 329.01906 165.5
[M+NH4]+ 348.06016 178.6
[M+K]+ 368.98950 170.0
[M+H-H2O]+ 313.02360 158.7
[M+HCOO]- 375.02454 165.1
[M+CH3COO]- 389.04019 204.0
[M+Na-2H]- 351.00101 163.2
[M]+ 330.02579 163.5
[M]- 330.02689 163.5
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.