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 196.1
[M+Na]+ 439.14842 198.1
[M-H]- 415.15192 197.5
[M+NH4]+ 434.19302 205.4
[M+K]+ 455.12236 190.1
[M+H-H2O]+ 399.15646 191.9
[M+HCOO]- 461.15740 196.6
[M+CH3COO]- 475.17305 211.8
[M+Na-2H]- 437.13387 197.7
[M]+ 416.15865 188.6
[M]- 416.15975 188.6
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.