CID 3054170

Compound 12354

Structural Information

Molecular Formula
C21H25FN2OS
SMILES
CCOC1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)C)C=CC(=C3)F
InChI
InChI=1S/C21H25FN2OS/c1-3-25-17-6-7-20-18(14-17)19(24-10-8-23(2)9-11-24)12-15-4-5-16(22)13-21(15)26-20/h4-7,13-14,19H,3,8-12H2,1-2H3
InChIKey
JLIBHWZRKUAMOT-UHFFFAOYSA-N
Compound name
1-(3-ethoxy-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

372.16718 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.17446 186.8
[M+Na]+ 395.15640 198.4
[M+NH4]+ 390.20100 194.8
[M+K]+ 411.13034 189.2
[M-H]- 371.15990 190.2
[M+Na-2H]- 393.14185 191.6
[M]+ 372.16663 190.0
[M]- 372.16773 190.0
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