CID 43130

Butyrophenone, 4'-fluoro-4-(2,3,4,5,6,7-hexahydro-1h-azepin-1-yl)-, hydrochloride

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]+ 264.17583 157.2
[M+Na]+ 286.15777 159.4
[M-H]- 262.16127 160.8
[M+NH4]+ 281.20237 170.9
[M+K]+ 302.13171 160.1
[M+H-H2O]+ 246.16581 148.7
[M+HCOO]- 308.16675 173.2
[M+CH3COO]- 322.18240 198.3
[M+Na-2H]- 284.14322 158.7
[M]+ 263.16800 149.8
[M]- 263.16910 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.