CID 16074439

8-chloro-2-cinnamyl-3-methyl-1,1-dioxo-3,5-dihydro-1$l^{6},2,5-benzothiadiazepin-4-one

Structural Information

Molecular Formula
C18H17ClN2O3S
SMILES
CC1C(=O)NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1CC=CC3=CC=CC=C3
InChI
InChI=1S/C18H17ClN2O3S/c1-13-18(22)20-16-10-9-15(19)12-17(16)25(23,24)21(13)11-5-8-14-6-3-2-4-7-14/h2-10,12-13H,11H2,1H3,(H,20,22)
InChIKey
HALUBRZDNASNKP-UHFFFAOYSA-N
Compound name
8-chloro-3-methyl-1,1-dioxo-2-(3-phenylprop-2-enyl)-3,5-dihydro-1lambda6,2,5-benzothiadiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.06485 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.07213 183.8
[M+Na]+ 399.05407 193.3
[M-H]- 375.05757 188.5
[M+NH4]+ 394.09867 196.4
[M+K]+ 415.02801 190.2
[M+H-H2O]+ 359.06211 175.9
[M+HCOO]- 421.06305 191.3
[M+CH3COO]- 435.07870 193.0
[M+Na-2H]- 397.03952 184.9
[M]+ 376.06430 183.8
[M]- 376.06540 183.8
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.