CID 3051874

1h-azepine-1-carboxamide, hexahydro-n-(3,4,5-trimethoxyphenyl)-

Structural Information

Molecular Formula
C16H24N2O4
SMILES
COC1=CC(=CC(=C1OC)OC)NC(=O)N2CCCCCC2
InChI
InChI=1S/C16H24N2O4/c1-20-13-10-12(11-14(21-2)15(13)22-3)17-16(19)18-8-6-4-5-7-9-18/h10-11H,4-9H2,1-3H3,(H,17,19)
InChIKey
VFQYAZZMZDALLJ-UHFFFAOYSA-N
Compound name
N-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.1736 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.18088 169.4
[M+Na]+ 331.16282 172.2
[M-H]- 307.16632 175.1
[M+NH4]+ 326.20742 181.6
[M+K]+ 347.13676 176.1
[M+H-H2O]+ 291.17086 161.0
[M+HCOO]- 353.17180 187.9
[M+CH3COO]- 367.18745 207.4
[M+Na-2H]- 329.14827 170.5
[M]+ 308.17305 167.0
[M]- 308.17415 167.0
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

No patent data available for this compound.