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 192.8
[M+Na]+ 423.15130 197.3
[M-H]- 399.15480 195.8
[M+NH4]+ 418.19590 202.3
[M+K]+ 439.12524 195.1
[M+H-H2O]+ 383.15934 183.8
[M+HCOO]- 445.16028 197.9
[M+CH3COO]- 459.17593 199.3
[M+Na-2H]- 421.13675 191.1
[M]+ 400.16153 187.7
[M]- 400.16263 187.7
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