CID 5112791

1-(4-ethoxyphenyl)-3-(4-fluorophenyl)-3-hydroxy-3,5,6,7,8,9-hexahydro-2h-imidazo[1,2-a]azepin-1-ium bromide

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.20513 193.5
[M+Na]+ 392.18707 198.9
[M-H]- 368.19057 200.0
[M+NH4]+ 387.23167 205.7
[M+K]+ 408.16101 190.9
[M+H-H2O]+ 352.19511 185.2
[M+HCOO]- 414.19605 207.1
[M+CH3COO]- 428.21170 207.6
[M+Na-2H]- 390.17252 195.4
[M]+ 369.19730 186.7
[M]- 369.19840 186.7
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

patents stripe