CID 3066415

3'-fluoro-3-(hexahydro-1h-azepin-1-yl)-4'-methoxy-2-phenylpropiophenone hydrochloride

Structural Information

Molecular Formula
C22H26FNO2
SMILES
COC1=C(C=C(C=C1)C(=O)C(CN2CCCCCC2)C3=CC=CC=C3)F
InChI
InChI=1S/C22H26FNO2/c1-26-21-12-11-18(15-20(21)23)22(25)19(17-9-5-4-6-10-17)16-24-13-7-2-3-8-14-24/h4-6,9-12,15,19H,2-3,7-8,13-14,16H2,1H3
InChIKey
LLROEBIJFCMHHV-UHFFFAOYSA-N
Compound name
3-(azepan-1-yl)-1-(3-fluoro-4-methoxyphenyl)-2-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.19476 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.20204 182.6
[M+Na]+ 378.18398 184.2
[M-H]- 354.18748 189.0
[M+NH4]+ 373.22858 192.3
[M+K]+ 394.15792 184.5
[M+H-H2O]+ 338.19202 172.8
[M+HCOO]- 400.19296 197.1
[M+CH3COO]- 414.20861 215.1
[M+Na-2H]- 376.16943 181.4
[M]+ 355.19421 175.8
[M]- 355.19531 175.8
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.