CID 3972899

2-[4-(trifluoromethyl)phenyl]azepane

Structural Information

Molecular Formula
C13H16F3N
SMILES
C1CCC(NCC1)C2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C13H16F3N/c14-13(15,16)11-7-5-10(6-8-11)12-4-2-1-3-9-17-12/h5-8,12,17H,1-4,9H2
InChIKey
UPODCADCMADPLI-UHFFFAOYSA-N
Compound name
2-[4-(trifluoromethyl)phenyl]azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.12349 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.130766 145.3
[M+Na]+ 266.112708 149.0
[M-H]- 242.116214 145.7
[M+NH4]+ 261.157313 159.4
[M+K]+ 282.086648 148.8
[M+H-H2O]+ 226.120750 136.5
[M+HCOO]- 288.121691 158.0
[M+CH3COO]- 302.137341 190.5
[M+Na-2H]- 264.098156 148.8
[M]+ 243.12294142 132.4
[M]- 243.12403858 132.4
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.