CID 43130

59921-82-3

Structural Information

Molecular Formula
C16H22FNO
SMILES
C1CCCN(CC1)CCCC(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C16H22FNO/c17-15-9-7-14(8-10-15)16(19)6-5-13-18-11-3-1-2-4-12-18/h7-10H,1-6,11-13H2
InChIKey
PWQRNVVIBDXFQU-UHFFFAOYSA-N
Compound name
4-(azepan-1-yl)-1-(4-fluorophenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.16855 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.175826 157.2
[M+Na]+ 286.157768 159.4
[M-H]- 262.161274 160.8
[M+NH4]+ 281.202373 170.9
[M+K]+ 302.131708 160.1
[M+H-H2O]+ 246.165810 148.7
[M+HCOO]- 308.166751 173.2
[M+CH3COO]- 322.182401 198.3
[M+Na-2H]- 284.143216 158.7
[M]+ 263.16800142 149.8
[M]- 263.16909858 149.8
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.