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]+ 351.210076 180.6
[M+Na]+ 373.192018 186.2
[M-H]- 349.195524 182.7
[M+NH4]+ 368.236623 194.0
[M+K]+ 389.165958 185.1
[M+H-H2O]+ 333.200060 172.4
[M+HCOO]- 395.201001 192.8
[M+CH3COO]- 409.216651 213.3
[M+Na-2H]- 371.177466 181.7
[M]+ 350.20225142 183.8
[M]- 350.20334858 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.