CID 214216

Nsc 95528

Structural Information

Molecular Formula
C15H20FNO
SMILES
C1CCCN(CC1)CCC(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C15H20FNO/c16-14-7-5-13(6-8-14)15(18)9-12-17-10-3-1-2-4-11-17/h5-8H,1-4,9-12H2
InChIKey
BPXMVRFQNDHGKN-UHFFFAOYSA-N
Compound name
3-(azepan-1-yl)-1-(4-fluorophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.1529 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.160176 152.8
[M+Na]+ 272.142118 155.4
[M-H]- 248.145624 156.6
[M+NH4]+ 267.186723 167.0
[M+K]+ 288.116058 156.3
[M+H-H2O]+ 232.150160 144.5
[M+HCOO]- 294.151101 169.2
[M+CH3COO]- 308.166751 195.5
[M+Na-2H]- 270.127566 154.9
[M]+ 249.15235142 145.1
[M]- 249.15344858 145.1
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.