CID 3043037

54969-12-9

Structural Information

Molecular Formula
C20H29F3N2S
SMILES
CCN(CC)CCN1C2CCCCCC2SC3=C1C=C(C=C3)C(F)(F)F
InChI
InChI=1S/C20H29F3N2S/c1-3-24(4-2)12-13-25-16-8-6-5-7-9-18(16)26-19-11-10-15(14-17(19)25)20(21,22)23/h10-11,14,16,18H,3-9,12-13H2,1-2H3
InChIKey
MCKXKRLQMQHVBE-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.20035 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.20763 183.7
[M+Na]+ 409.18957 186.3
[M-H]- 385.19307 184.3
[M+NH4]+ 404.23417 196.2
[M+K]+ 425.16351 185.5
[M+H-H2O]+ 369.19761 174.3
[M+HCOO]- 431.19855 189.0
[M+CH3COO]- 445.21420 225.4
[M+Na-2H]- 407.17502 183.0
[M]+ 386.19980 177.2
[M]- 386.20090 177.2
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.