CID 206271

Brn 1016923

Structural Information

Molecular Formula
C17H26N2O2S
SMILES
CCCCCCN1C(=NCC2=CC=CC=C2S1(=O)=O)C(C)C
InChI
InChI=1S/C17H26N2O2S/c1-4-5-6-9-12-19-17(14(2)3)18-13-15-10-7-8-11-16(15)22(19,20)21/h7-8,10-11,14H,4-6,9,12-13H2,1-3H3
InChIKey
STOPTWNSGNCGTL-UHFFFAOYSA-N
Compound name
2-hexyl-3-propan-2-yl-5H-1lambda6,2,4-benzothiadiazepine 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.1715 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.17878 171.6
[M+Na]+ 345.16072 177.8
[M-H]- 321.16422 174.2
[M+NH4]+ 340.20532 186.0
[M+K]+ 361.13466 177.7
[M+H-H2O]+ 305.16876 164.0
[M+HCOO]- 367.16970 183.5
[M+CH3COO]- 381.18535 208.6
[M+Na-2H]- 343.14617 172.8
[M]+ 322.17095 173.6
[M]- 322.17205 173.6
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.