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]+ 309.180876 169.4
[M+Na]+ 331.162818 172.2
[M-H]- 307.166324 175.1
[M+NH4]+ 326.207423 181.6
[M+K]+ 347.136758 176.1
[M+H-H2O]+ 291.170860 161.0
[M+HCOO]- 353.171801 187.9
[M+CH3COO]- 367.187451 207.4
[M+Na-2H]- 329.148266 170.5
[M]+ 308.17305142 167.0
[M]- 308.17414858 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.