CID 3045686

Vufb10,046

Structural Information

Molecular Formula
C20H23ClN2O2S
SMILES
C1C[N+](CCN1C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl)(CCO)[O-]
InChI
InChI=1S/C20H23ClN2O2S/c21-16-5-6-20-17(14-16)18(13-15-3-1-2-4-19(15)26-20)22-7-9-23(25,10-8-22)11-12-24/h1-6,14,18,24H,7-13H2
InChIKey
HYRHYOSSMPAIJP-UHFFFAOYSA-N
Compound name
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.11688 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.12416 188.3
[M+Na]+ 413.10610 201.9
[M+NH4]+ 408.15070 198.3
[M+K]+ 429.08004 192.2
[M-H]- 389.10960 193.2
[M+Na-2H]- 411.09155 194.7
[M]+ 390.11633 192.7
[M]- 390.11743 192.7
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.