CID 133730

Flupropadine

Structural Information

Molecular Formula
C20H23F6N
SMILES
CC(C)(C)C1CCN(CC1)CC#CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C20H23F6N/c1-18(2,3)15-6-9-27(10-7-15)8-4-5-14-11-16(19(21,22)23)13-17(12-14)20(24,25)26/h11-13,15H,6-10H2,1-3H3
InChIKey
KCVJZJNNTBOLKH-UHFFFAOYSA-N
Compound name
1-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-ynyl]-4-tert-butylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2850
Patents

391.17346 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.18074 187.2
[M+Na]+ 414.16268 194.9
[M-H]- 390.16618 182.3
[M+NH4]+ 409.20728 195.9
[M+K]+ 430.13662 187.7
[M+H-H2O]+ 374.17072 169.2
[M+HCOO]- 436.17166 188.8
[M+CH3COO]- 450.18731 224.1
[M+Na-2H]- 412.14813 185.1
[M]+ 391.17291 171.2
[M]- 391.17401 171.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe