CID 204367

Vufb-12493

Structural Information

Molecular Formula
C20H21F3N2S
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=CC(=C4)C(F)(F)F
InChI
InChI=1S/C20H21F3N2S/c1-24-8-10-25(11-9-24)17-12-14-4-2-3-5-18(14)26-19-13-15(20(21,22)23)6-7-16(17)19/h2-7,13,17H,8-12H2,1H3
InChIKey
LYSTXBLNUSUUQY-UHFFFAOYSA-N
Compound name
1-methyl-4-[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

378.13776 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.14504 181.1
[M+Na]+ 401.12698 189.9
[M+NH4]+ 396.17158 187.3
[M+K]+ 417.10092 182.4
[M-H]- 377.13048 181.1
[M+Na-2H]- 399.11243 185.1
[M]+ 378.13721 182.7
[M]- 378.13831 182.7
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