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]+ 294.17000 163.9
[M+Na]+ 316.15194 167.5
[M-H]- 292.15544 169.6
[M+NH4]+ 311.19654 177.0
[M+K]+ 332.12588 171.0
[M+H-H2O]+ 276.15998 156.2
[M+HCOO]- 338.16092 181.5
[M+CH3COO]- 352.17657 203.2
[M+Na-2H]- 314.13739 164.8
[M]+ 293.16217 162.3
[M]- 293.16327 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.