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]+ 250.16018 152.8
[M+Na]+ 272.14212 155.4
[M-H]- 248.14562 156.6
[M+NH4]+ 267.18672 167.0
[M+K]+ 288.11606 156.3
[M+H-H2O]+ 232.15016 144.5
[M+HCOO]- 294.15110 169.2
[M+CH3COO]- 308.16675 195.5
[M+Na-2H]- 270.12757 154.9
[M]+ 249.15235 145.1
[M]- 249.15345 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.