CID 5112791

1107550-29-7

Structural Information

Molecular Formula

C₂₂H₂₆FN₂O₂

SMILES

CCOC1=CC=C(C=C1)N2CC([N+]3=C2CCCCC3)(C4=CC=C(C=C4)F)O

InChI

InChI=1S/C22H26FN2O2/c1-2-27-20-13-11-19(12-14-20)24-16-22(26,17-7-9-18(23)10-8-17)25-15-5-3-4-6-21(24)25/h7-14,26H,2-6,15-16H2,1H3/q+1

InChIKey

JRPQWXUANQUDOC-UHFFFAOYSA-N

Compound name

1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 369.19785 Da
Monoisotopic Mass: 3.0
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]+	370.205126	193.5
[M+Na]+	392.187068	198.9
[M-H]-	368.190574	200.0
[M+NH4]+	387.231673	205.7
[M+K]+	408.161008	190.9
[M+H-H2O]+	352.195110	185.2
[M+HCOO]-	414.196051	207.1
[M+CH3COO]-	428.211701	207.6
[M+Na-2H]-	390.172516	195.4
[M]+	369.19730142	186.7
[M]-	369.19839858	186.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe