CID 5316427

N-vanillyloctanamide

Structural Information

Molecular Formula
C16H25NO3
SMILES
CCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C16H25NO3/c1-3-4-5-6-7-8-16(19)17-12-13-9-10-14(18)15(11-13)20-2/h9-11,18H,3-8,12H2,1-2H3,(H,17,19)
InChIKey
JYZDUDMWJFJCON-UHFFFAOYSA-N
Compound name
N-[(4-hydroxy-3-methoxyphenyl)methyl]octanamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

111
Patents

279.18344 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.19072 168.6
[M+Na]+ 302.17266 173.5
[M-H]- 278.17616 170.2
[M+NH4]+ 297.21726 184.0
[M+K]+ 318.14660 170.5
[M+H-H2O]+ 262.18070 161.5
[M+HCOO]- 324.18164 190.2
[M+CH3COO]- 338.19729 202.5
[M+Na-2H]- 300.15811 170.2
[M]+ 279.18289 172.1
[M]- 279.18399 172.1
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

patents stripe