CID 3058161

74667-82-6

Structural Information

Molecular Formula
C22H28N2O4S2
SMILES
CS(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CC[N+](CC4)(CCCO)[O-]
InChI
InChI=1S/C22H28N2O4S2/c1-30(27,28)18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)29-22)23-9-12-24(26,13-10-23)11-4-14-25/h2-3,5-8,16,20,25H,4,9-15H2,1H3
InChIKey
INGAJZASMHHHIH-UHFFFAOYSA-N
Compound name
3-[4-(3-methylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.14905 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.15633 205.5
[M+Na]+ 471.13827 207.4
[M-H]- 447.14177 207.0
[M+NH4]+ 466.18287 213.3
[M+K]+ 487.11221 200.5
[M+H-H2O]+ 431.14631 201.7
[M+HCOO]- 493.14725 205.1
[M+CH3COO]- 507.16290 214.5
[M+Na-2H]- 469.12372 209.3
[M]+ 448.14850 198.8
[M]- 448.14960 198.8
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.