CID 16074431

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

Structural Information

Molecular Formula
C12H13ClN2O3S
SMILES
CC1C(=O)NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1CC=C
InChI
InChI=1S/C12H13ClN2O3S/c1-3-6-15-8(2)12(16)14-10-5-4-9(13)7-11(10)19(15,17)18/h3-5,7-8H,1,6H2,2H3,(H,14,16)
InChIKey
QMIKOFXUKVEMOD-UHFFFAOYSA-N
Compound name
8-chloro-3-methyl-1,1-dioxo-2-prop-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

300.03354 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.04082 158.2
[M+Na]+ 323.02276 168.4
[M-H]- 299.02626 160.4
[M+NH4]+ 318.06736 174.0
[M+K]+ 338.99670 166.8
[M+H-H2O]+ 283.03080 152.2
[M+HCOO]- 345.03174 166.1
[M+CH3COO]- 359.04739 198.2
[M+Na-2H]- 321.00821 160.2
[M]+ 300.03299 158.6
[M]- 300.03409 158.6
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.