CID 206279

47328-55-2

Structural Information

Molecular Formula
C19H30N2O2S
SMILES
CCCCCCN1C(=NCC2=CC=CC=C2S1(=O)=O)CCCCC
InChI
InChI=1S/C19H30N2O2S/c1-3-5-7-11-15-21-19(14-8-6-4-2)20-16-17-12-9-10-13-18(17)24(21,22)23/h9-10,12-13H,3-8,11,14-16H2,1-2H3
InChIKey
NKKCMMTTWVGXCV-UHFFFAOYSA-N
Compound name
2-hexyl-3-pentyl-5H-1lambda6,2,4-benzothiadiazepine 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.2028 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.21008 181.0
[M+Na]+ 373.19202 191.1
[M+NH4]+ 368.23662 188.2
[M+K]+ 389.16596 181.1
[M-H]- 349.19552 181.8
[M+Na-2H]- 371.17747 185.8
[M]+ 350.20225 183.3
[M]- 350.20335 183.3
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.