CID 3045791

Vufb-10511

Structural Information

Molecular Formula
C20H20ClF3N2S
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=CC(=C(C=C24)Cl)C(F)(F)F
InChI
InChI=1S/C20H20ClF3N2S/c1-25-6-8-26(9-7-25)17-10-13-4-2-3-5-18(13)27-19-12-15(20(22,23)24)16(21)11-14(17)19/h2-5,11-12,17H,6-10H2,1H3
InChIKey
LCJHGFDAWGVYQX-UHFFFAOYSA-N
Compound name
1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

412.0988 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.10608 184.7
[M+Na]+ 435.08802 194.4
[M+NH4]+ 430.13262 191.1
[M+K]+ 451.06196 186.5
[M-H]- 411.09152 184.8
[M+Na-2H]- 433.07347 188.6
[M]+ 412.09825 186.7
[M]- 412.09935 186.7
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