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 187.2
[M+Na]+ 395.15640 192.8
[M-H]- 371.15990 191.6
[M+NH4]+ 390.20100 198.7
[M+K]+ 411.13034 190.6
[M+H-H2O]+ 355.16444 177.8
[M+HCOO]- 417.16538 194.6
[M+CH3COO]- 431.18103 194.9
[M+Na-2H]- 393.14185 186.7
[M]+ 372.16663 183.1
[M]- 372.16773 183.1
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