CID 30857

Brn 1351915

Structural Information

Molecular Formula
C16H23NO4
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCCCCC2
InChI
InChI=1S/C16H23NO4/c1-19-13-10-12(11-14(20-2)15(13)21-3)16(18)17-8-6-4-5-7-9-17/h10-11H,4-9H2,1-3H3
InChIKey
QMJXMZSJIGAVQX-UHFFFAOYSA-N
Compound name
azepan-1-yl-(3,4,5-trimethoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

293.16272 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.169996 163.9
[M+Na]+ 316.151938 167.5
[M-H]- 292.155444 169.6
[M+NH4]+ 311.196543 177.0
[M+K]+ 332.125878 171.0
[M+H-H2O]+ 276.159980 156.2
[M+HCOO]- 338.160921 181.5
[M+CH3COO]- 352.176571 203.2
[M+Na-2H]- 314.137386 164.8
[M]+ 293.16217142 162.3
[M]- 293.16326858 162.3
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.