CID 206272

Brn 1009235

Structural Information

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

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.17878 172.4
[M+Na]+ 345.16072 178.9
[M-H]- 321.16422 174.9
[M+NH4]+ 340.20532 186.9
[M+K]+ 361.13466 178.2
[M+H-H2O]+ 305.16876 164.6
[M+HCOO]- 367.16970 185.2
[M+CH3COO]- 381.18535 207.8
[M+Na-2H]- 343.14617 174.4
[M]+ 322.17095 174.9
[M]- 322.17205 174.9
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.