CID 117563617

Ns00117129

Structural Information

Molecular Formula
C12H15NO4
SMILES
COC1=C(C=C(C=C1)CCNC(=O)C=O)OC
InChI
InChI=1S/C12H15NO4/c1-16-10-4-3-9(7-11(10)17-2)5-6-13-12(15)8-14/h3-4,7-8H,5-6H2,1-2H3,(H,13,15)
InChIKey
JKKUHHGGROMBJG-UHFFFAOYSA-N
Compound name
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.10011 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.10739 151.0
[M+Na]+ 260.08933 158.2
[M-H]- 236.09283 154.8
[M+NH4]+ 255.13393 168.6
[M+K]+ 276.06327 157.1
[M+H-H2O]+ 220.09737 144.3
[M+HCOO]- 282.09831 175.9
[M+CH3COO]- 296.11396 194.2
[M+Na-2H]- 258.07478 155.4
[M]+ 237.09956 155.7
[M]- 237.10066 155.7
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