CID 16074440

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

Structural Information

Molecular Formula
C18H17ClN2O2S2
SMILES
CC1C(=S)NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1CC=CC3=CC=CC=C3
InChI
InChI=1S/C18H17ClN2O2S2/c1-13-18(24)20-16-10-9-15(19)12-17(16)25(22,23)21(13)11-5-8-14-6-3-2-4-7-14/h2-10,12-13H,11H2,1H3,(H,20,24)
InChIKey
VCIKMWGONGMKAH-UHFFFAOYSA-N
Compound name
8-chloro-3-methyl-1,1-dioxo-2-(3-phenylprop-2-enyl)-3,5-dihydro-1lambda6,2,5-benzothiadiazepine-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.042 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.04928 186.8
[M+Na]+ 415.03122 195.5
[M-H]- 391.03472 190.6
[M+NH4]+ 410.07582 198.7
[M+K]+ 431.00516 191.0
[M+H-H2O]+ 375.03926 179.7
[M+HCOO]- 437.04020 188.9
[M+CH3COO]- 451.05585 194.8
[M+Na-2H]- 413.01667 186.3
[M]+ 392.04145 186.0
[M]- 392.04255 186.0
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.