CID 51599

72469-17-1

Structural Information

Molecular Formula

C₁₇H₂₃FN₂O

SMILES

CN1CC[C@@H]2[C@@H](C1)CCCC2NC(=O)C3=CC=C(C=C3)F

InChI

InChI=1S/C17H23FN2O/c1-20-10-9-15-13(11-20)3-2-4-16(15)19-17(21)12-5-7-14(18)8-6-12/h5-8,13,15-16H,2-4,9-11H2,1H3,(H,19,21)/t13-,15-,16?/m1/s1

InChIKey

ZXUXBBXHJDRZIY-CWSLVUQWSA-N

Compound name

N-[(4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]-4-fluorobenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 290.17944 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	291.186716	169.0
[M+Na]+	313.168658	172.5
[M-H]-	289.172164	172.2
[M+NH4]+	308.213263	183.4
[M+K]+	329.142598	167.9
[M+H-H2O]+	273.176700	159.1
[M+HCOO]-	335.177641	182.8
[M+CH3COO]-	349.193291	205.5
[M+Na-2H]-	311.154106	170.0
[M]+	290.17889142	160.5
[M]-	290.17998858	160.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.