CID 3054179

Dtxsid50991217

Structural Information

Molecular Formula
C20H24FN3OS
SMILES
C1CN(CCN1CCO)C2CC3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)N
InChI
InChI=1S/C20H24FN3OS/c21-15-2-1-14-11-18(24-7-5-23(6-8-24)9-10-25)17-13-16(22)3-4-19(17)26-20(14)12-15/h1-4,12-13,18,25H,5-11,22H2
InChIKey
XAAHIJSTPZEGNH-UHFFFAOYSA-N
Compound name
2-[4-(3-amino-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

373.1624 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.16968 186.2
[M+Na]+ 396.15162 191.2
[M-H]- 372.15512 189.0
[M+NH4]+ 391.19622 196.5
[M+K]+ 412.12556 188.5
[M+H-H2O]+ 356.15966 177.0
[M+HCOO]- 418.16060 193.0
[M+CH3COO]- 432.17625 193.0
[M+Na-2H]- 394.13707 186.1
[M]+ 373.16185 179.0
[M]- 373.16295 179.0
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