CID 16074432

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

Structural Information

Molecular Formula
C12H13ClN2O2S2
SMILES
CC1C(=S)NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1CC=C
InChI
InChI=1S/C12H13ClN2O2S2/c1-3-6-15-8(2)12(18)14-10-5-4-9(13)7-11(10)19(15,16)17/h3-5,7-8H,1,6H2,2H3,(H,14,18)
InChIKey
YEOAHAQHFHUCLR-UHFFFAOYSA-N
Compound name
8-chloro-3-methyl-1,1-dioxo-2-prop-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

316.0107 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.01798 162.0
[M+Na]+ 338.99992 171.1
[M-H]- 315.00342 163.3
[M+NH4]+ 334.04452 177.0
[M+K]+ 354.97386 168.1
[M+H-H2O]+ 299.00796 156.4
[M+HCOO]- 361.00890 164.1
[M+CH3COO]- 375.02455 171.5
[M+Na-2H]- 336.98537 161.9
[M]+ 316.01015 161.3
[M]- 316.01125 161.3
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.