CID 85774

(-)-n-(1-cyano-1-vanillylethyl)acetamide

Structural Information

Molecular Formula
C13H16N2O3
SMILES
CC(=O)NC(C)(CC1=CC(=C(C=C1)O)OC)C#N
InChI
InChI=1S/C13H16N2O3/c1-9(16)15-13(2,8-14)7-10-4-5-11(17)12(6-10)18-3/h4-6,17H,7H2,1-3H3,(H,15,16)
InChIKey
LWNXUHPNXYVCQA-UHFFFAOYSA-N
Compound name
N-[2-cyano-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

248.11609 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.123366 160.7
[M+Na]+ 271.105308 169.0
[M-H]- 247.108814 162.8
[M+NH4]+ 266.149913 175.4
[M+K]+ 287.079248 166.8
[M+H-H2O]+ 231.113350 148.3
[M+HCOO]- 293.114291 178.2
[M+CH3COO]- 307.129941 206.0
[M+Na-2H]- 269.090756 163.9
[M]+ 248.11554142 157.0
[M]- 248.11663858 157.0
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

patents stripe