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 180.6
[M+Na]+ 373.19202 186.2
[M-H]- 349.19552 182.7
[M+NH4]+ 368.23662 194.0
[M+K]+ 389.16596 185.1
[M+H-H2O]+ 333.20006 172.4
[M+HCOO]- 395.20100 192.8
[M+CH3COO]- 409.21665 213.3
[M+Na-2H]- 371.17747 181.7
[M]+ 350.20225 183.8
[M]- 350.20335 183.8
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.