CID 3048662

63917-55-5

Structural Information

Molecular Formula
C19H27F3N2S
SMILES
CN(C)CCCN1C2CCCCCC2SC3=C1C=C(C=C3)C(F)(F)F
InChI
InChI=1S/C19H27F3N2S/c1-23(2)11-6-12-24-15-7-4-3-5-8-17(15)25-18-10-9-14(13-16(18)24)19(20,21)22/h9-10,13,15,17H,3-8,11-12H2,1-2H3
InChIKey
ABWQIGFASJXYFC-UHFFFAOYSA-N
Compound name
N,N-dimethyl-3-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.1847 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.19198 179.5
[M+Na]+ 395.17392 182.5
[M-H]- 371.17742 180.2
[M+NH4]+ 390.21852 192.5
[M+K]+ 411.14786 181.9
[M+H-H2O]+ 355.18196 170.2
[M+HCOO]- 417.18290 185.1
[M+CH3COO]- 431.19855 222.7
[M+Na-2H]- 393.15937 179.2
[M]+ 372.18415 172.7
[M]- 372.18525 172.7
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

No patent data available for this compound.