CID 206253

Brn 0993820

Structural Information

Molecular Formula
C12H16N2O2S
SMILES
CCCC1=NCC2=CC=CC=C2S(=O)(=O)N1C
InChI
InChI=1S/C12H16N2O2S/c1-3-6-12-13-9-10-7-4-5-8-11(10)17(15,16)14(12)2/h4-5,7-8H,3,6,9H2,1-2H3
InChIKey
KKWMSALXWNGZPU-UHFFFAOYSA-N
Compound name
2-methyl-3-propyl-5H-1lambda6,2,4-benzothiadiazepine 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.09325 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.100526 151.5
[M+Na]+ 275.082468 160.1
[M-H]- 251.085974 155.0
[M+NH4]+ 270.127073 168.8
[M+K]+ 291.056408 160.5
[M+H-H2O]+ 235.090510 144.7
[M+HCOO]- 297.091451 165.9
[M+CH3COO]- 311.107101 193.8
[M+Na-2H]- 273.067916 155.9
[M]+ 252.09270142 152.5
[M]- 252.09379858 152.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.