CID 302558

2-cyano-n-[2-(3,4-dimethoxy-phenyl)-ethyl]-acetamide

Structural Information

Molecular Formula
C13H16N2O3
SMILES
COC1=C(C=C(C=C1)CCNC(=O)CC#N)OC
InChI
InChI=1S/C13H16N2O3/c1-17-11-4-3-10(9-12(11)18-2)6-8-15-13(16)5-7-14/h3-4,9H,5-6,8H2,1-2H3,(H,15,16)
InChIKey
NMUPQXBMCWDTSX-UHFFFAOYSA-N
Compound name
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

248.11609 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.12337 155.9
[M+Na]+ 271.10531 164.4
[M-H]- 247.10881 158.9
[M+NH4]+ 266.14991 171.3
[M+K]+ 287.07925 162.2
[M+H-H2O]+ 231.11335 142.6
[M+HCOO]- 293.11429 176.3
[M+CH3COO]- 307.12994 207.9
[M+Na-2H]- 269.09076 159.3
[M]+ 248.11554 154.5
[M]- 248.11664 154.5
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