CID 3074374

1-piperazineethanol, 4-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-alpha-(4-fluorophenyl)-, (e)-2-butenedioate (2:1) salt

Structural Information

Molecular Formula
C26H27FN2OS
SMILES
C1CN(CCN1CC(C2=CC=C(C=C2)F)O)C3C4=CC=CC=C4CSC5=CC=CC=C35
InChI
InChI=1S/C26H27FN2OS/c27-21-11-9-19(10-12-21)24(30)17-28-13-15-29(16-14-28)26-22-6-2-1-5-20(22)18-31-25-8-4-3-7-23(25)26/h1-12,24,26,30H,13-18H2
InChIKey
MMSFRVJWBOMSJW-UHFFFAOYSA-N
Compound name
2-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.1828 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.19008 202.8
[M+Na]+ 457.17202 214.9
[M+NH4]+ 452.21662 210.5
[M+K]+ 473.14596 205.0
[M-H]- 433.17552 207.9
[M+Na-2H]- 455.15747 209.4
[M]+ 434.18225 206.5
[M]- 434.18335 206.5
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.