CID 51208

70931-98-5

Structural Information

Molecular Formula
C22H25FN2O2S
SMILES
CC(=O)C1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)CCO)C=CC(=C3)F
InChI
InChI=1S/C22H25FN2O2S/c1-15(27)16-3-5-21-19(12-16)20(25-8-6-24(7-9-25)10-11-26)13-17-2-4-18(23)14-22(17)28-21/h2-5,12,14,20,26H,6-11,13H2,1H3
InChIKey
JHRDVTSGNYBZOX-UHFFFAOYSA-N
Compound name
1-[9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

400.16208 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.16936 192.3
[M+Na]+ 423.15130 202.4
[M+NH4]+ 418.19590 198.8
[M+K]+ 439.12524 194.4
[M-H]- 399.15480 194.3
[M+Na-2H]- 421.13675 195.6
[M]+ 400.16153 194.7
[M]- 400.16263 194.7
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

patents stripe