CID 16074437

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

Structural Information

Molecular Formula
C14H17ClN2O2S2
SMILES
CC1C(=S)NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1CC=C(C)C
InChI
InChI=1S/C14H17ClN2O2S2/c1-9(2)6-7-17-10(3)14(20)16-12-5-4-11(15)8-13(12)21(17,18)19/h4-6,8,10H,7H2,1-3H3,(H,16,20)
InChIKey
AODATAIJCCHDGT-UHFFFAOYSA-N
Compound name
8-chloro-3-methyl-2-(3-methylbut-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

344.042 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.04928 168.3
[M+Na]+ 367.03122 176.3
[M-H]- 343.03472 169.4
[M+NH4]+ 362.07582 182.3
[M+K]+ 383.00516 173.6
[M+H-H2O]+ 327.03926 162.7
[M+HCOO]- 389.04020 168.9
[M+CH3COO]- 403.05585 206.1
[M+Na-2H]- 365.01667 166.8
[M]+ 344.04145 167.9
[M]- 344.04255 167.9
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.