CID 1388960

475631-96-0

Structural Information

Molecular Formula
C24H27N2O3
SMILES
COC1=CC=C(C=C1)C2=C[N+](=C3N2CCCCC3)CC(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C24H27N2O3/c1-28-20-11-7-18(8-12-20)22-16-25(24-6-4-3-5-15-26(22)24)17-23(27)19-9-13-21(29-2)14-10-19/h7-14,16H,3-6,15,17H2,1-2H3/q+1
InChIKey
QBCBXGNZPXWAHB-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-2-[3-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

391.20218 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.20946 201.4
[M+Na]+ 414.19140 205.9
[M-H]- 390.19490 210.2
[M+NH4]+ 409.23600 211.3
[M+K]+ 430.16534 199.7
[M+H-H2O]+ 374.19944 193.8
[M+HCOO]- 436.20038 217.3
[M+CH3COO]- 450.21603 215.0
[M+Na-2H]- 412.17685 202.2
[M]+ 391.20163 198.8
[M]- 391.20273 198.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.