CID 3044623

1-(10,11-dihydro-2-(trifluoromethyl)dibenzo(b,f)thiepin-10-yl)-4-methylpiperazine maleate

Structural Information

Molecular Formula
C20H21F3N2S
SMILES
CN1CCN(CC1)C2CC3=C(C=CC(=C3)C(F)(F)F)SC4=CC=CC=C24
InChI
InChI=1S/C20H21F3N2S/c1-24-8-10-25(11-9-24)17-13-14-12-15(20(21,22)23)6-7-18(14)26-19-5-3-2-4-16(17)19/h2-7,12,17H,8-11,13H2,1H3
InChIKey
JWOJEHVQWMVQJS-UHFFFAOYSA-N
Compound name
1-methyl-4-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 183.6
[M+Na]+ 401.12698 189.7
[M-H]- 377.13048 185.5
[M+NH4]+ 396.17158 194.7
[M+K]+ 417.10092 186.6
[M+H-H2O]+ 361.13502 173.1
[M+HCOO]- 423.13596 187.8
[M+CH3COO]- 437.15161 190.7
[M+Na-2H]- 399.11243 184.1
[M]+ 378.13721 175.2
[M]- 378.13831 175.2
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.