CID 3045482

4-(7,8-difluoro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazineethanol 1-oxide 2hcl

Structural Information

Molecular Formula
C20H22F2N2O2S
SMILES
C1C[N+](CCN1C2CC3=CC=CC=C3SC4=CC(=C(C=C24)F)F)(CCO)[O-]
InChI
InChI=1S/C20H22F2N2O2S/c21-16-12-15-18(23-5-7-24(26,8-6-23)9-10-25)11-14-3-1-2-4-19(14)27-20(15)13-17(16)22/h1-4,12-13,18,25H,5-11H2
InChIKey
FEGFSIYRVZVDNK-UHFFFAOYSA-N
Compound name
2-[4-(2,3-difluoro-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

392.137 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.14428 186.7
[M+Na]+ 415.12622 191.5
[M-H]- 391.12972 187.4
[M+NH4]+ 410.17082 197.3
[M+K]+ 431.10016 183.6
[M+H-H2O]+ 375.13426 180.8
[M+HCOO]- 437.13520 190.9
[M+CH3COO]- 451.15085 208.3
[M+Na-2H]- 413.11167 188.8
[M]+ 392.13645 176.9
[M]- 392.13755 176.9
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.