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]+ 244.13077 145.3
[M+Na]+ 266.11271 149.0
[M-H]- 242.11621 145.7
[M+NH4]+ 261.15731 159.4
[M+K]+ 282.08665 148.8
[M+H-H2O]+ 226.12075 136.5
[M+HCOO]- 288.12169 158.0
[M+CH3COO]- 302.13734 190.5
[M+Na-2H]- 264.09816 148.8
[M]+ 243.12294 132.4
[M]- 243.12404 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.