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]+ 253.10053 151.5
[M+Na]+ 275.08247 160.1
[M-H]- 251.08597 155.0
[M+NH4]+ 270.12707 168.8
[M+K]+ 291.05641 160.5
[M+H-H2O]+ 235.09051 144.7
[M+HCOO]- 297.09145 165.9
[M+CH3COO]- 311.10710 193.8
[M+Na-2H]- 273.06792 155.9
[M]+ 252.09270 152.5
[M]- 252.09380 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.