CID 3060150

77795-57-4

Structural Information

Molecular Formula
C20H20F4N2S
SMILES
CN1CCN(CC1)C2CC3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)C(F)(F)F
InChI
InChI=1S/C20H20F4N2S/c1-25-6-8-26(9-7-25)17-10-13-2-4-15(21)12-19(13)27-18-5-3-14(11-16(17)18)20(22,23)24/h2-5,11-12,17H,6-10H2,1H3
InChIKey
LAMHITIJPDRVCW-UHFFFAOYSA-N
Compound name
1-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.12833 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.13561 185.4
[M+Na]+ 419.11755 192.3
[M-H]- 395.12105 186.4
[M+NH4]+ 414.16215 196.1
[M+K]+ 435.09149 189.0
[M+H-H2O]+ 379.12559 174.2
[M+HCOO]- 441.12653 188.7
[M+CH3COO]- 455.14218 192.3
[M+Na-2H]- 417.10300 184.9
[M]+ 396.12778 176.5
[M]- 396.12888 176.5
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.