CID 206268

47122-52-1

Structural Information

Molecular Formula
C16H24N2O2S
SMILES
CCCCCCN1C(=NCC2=CC=CC=C2S1(=O)=O)CC
InChI
InChI=1S/C16H24N2O2S/c1-3-5-6-9-12-18-16(4-2)17-13-14-10-7-8-11-15(14)21(18,19)20/h7-8,10-11H,3-6,9,12-13H2,1-2H3
InChIKey
OJNLZRKPZCYHST-UHFFFAOYSA-N
Compound name
3-ethyl-2-hexyl-5H-1lambda6,2,4-benzothiadiazepine 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.15585 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.16313 168.3
[M+Na]+ 331.14507 175.1
[M-H]- 307.14857 170.9
[M+NH4]+ 326.18967 183.3
[M+K]+ 347.11901 174.7
[M+H-H2O]+ 291.15311 160.6
[M+HCOO]- 353.15405 181.4
[M+CH3COO]- 367.16970 205.0
[M+Na-2H]- 329.13052 170.7
[M]+ 308.15530 170.5
[M]- 308.15640 170.5
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.