CID 3038762

41932-06-3

Structural Information

Molecular Formula
C22H28N2O2S2
SMILES
CSC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CC[N+](CC4)(CCCO)[O-]
InChI
InChI=1S/C22H28N2O2S2/c1-27-18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)28-22)23-9-12-24(26,13-10-23)11-4-14-25/h2-3,5-8,16,20,25H,4,9-15H2,1H3
InChIKey
ANPSMORQVXGJEV-UHFFFAOYSA-N
Compound name
3-[4-(3-methylsulfanyl-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

416.1592 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.16648 193.1
[M+Na]+ 439.14842 204.9
[M+NH4]+ 434.19302 202.7
[M+K]+ 455.12236 194.2
[M-H]- 415.15192 197.9
[M+Na-2H]- 437.13387 198.7
[M]+ 416.15865 197.3
[M]- 416.15975 197.3
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.