CID 3043039

54969-17-4

Structural Information

Molecular Formula
C20H27F3N2S
SMILES
C1CCC2C(CC1)SC3=C(N2CCN4CCCC4)C=C(C=C3)C(F)(F)F
InChI
InChI=1S/C20H27F3N2S/c21-20(22,23)15-8-9-19-17(14-15)25(13-12-24-10-4-5-11-24)16-6-2-1-3-7-18(16)26-19/h8-9,14,16,18H,1-7,10-13H2
InChIKey
JWFOAZABRHRDRW-UHFFFAOYSA-N
Compound name
11-(2-pyrrolidin-1-ylethyl)-2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.1847 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.19198 186.3
[M+Na]+ 407.17392 189.6
[M-H]- 383.17742 187.4
[M+NH4]+ 402.21852 198.7
[M+K]+ 423.14786 186.4
[M+H-H2O]+ 367.18196 176.1
[M+HCOO]- 429.18290 188.8
[M+CH3COO]- 443.19855 192.4
[M+Na-2H]- 405.15937 182.8
[M]+ 384.18415 175.9
[M]- 384.18525 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.