CID 3076687

Vufb-17156

Structural Information

Molecular Formula
C23H27FN2OS
SMILES
CC(C)C1=CC2=C(C=C1)SC3=C(C=CC(=C3)F)C=C2N4CCN(CC4)CCO
InChI
InChI=1S/C23H27FN2OS/c1-16(2)17-4-6-22-20(13-17)21(26-9-7-25(8-10-26)11-12-27)14-18-3-5-19(24)15-23(18)28-22/h3-6,13-16,27H,7-12H2,1-2H3
InChIKey
JGUDMLZHFYBYLO-UHFFFAOYSA-N
Compound name
2-[4-(9-fluoro-3-propan-2-ylbenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.1828 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.19008 193.7
[M+Na]+ 421.17202 198.8
[M-H]- 397.17552 197.0
[M+NH4]+ 416.21662 203.6
[M+K]+ 437.14596 196.1
[M+H-H2O]+ 381.18006 184.7
[M+HCOO]- 443.18100 199.5
[M+CH3COO]- 457.19665 200.5
[M+Na-2H]- 419.15747 192.2
[M]+ 398.18225 189.5
[M]- 398.18335 189.5
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.