CID 3055917

Vufb-12490

Structural Information

Molecular Formula
C20H23FN2OS
SMILES
C1CN(CCN1CCO)C2CC3=CC=CC=C3SC4=C2C=CC=C4F
InChI
InChI=1S/C20H23FN2OS/c21-17-6-3-5-16-18(23-10-8-22(9-11-23)12-13-24)14-15-4-1-2-7-19(15)25-20(16)17/h1-7,18,24H,8-14H2
InChIKey
IYOWDLNCOUSSSO-UHFFFAOYSA-N
Compound name
2-[4-(1-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

0
Patents

358.15152 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.15880 182.3
[M+Na]+ 381.14074 187.2
[M-H]- 357.14424 185.2
[M+NH4]+ 376.18534 193.4
[M+K]+ 397.11468 184.4
[M+H-H2O]+ 341.14878 173.2
[M+HCOO]- 403.14972 188.7
[M+CH3COO]- 417.16537 189.5
[M+Na-2H]- 379.12619 182.7
[M]+ 358.15097 175.9
[M]- 358.15207 175.9
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

No patent data available for this compound.