CID 70159

N-benzylacetoacetamide

Structural Information

Molecular Formula
C11H13NO2
SMILES
CC(=O)CC(=O)NCC1=CC=CC=C1
InChI
InChI=1S/C11H13NO2/c1-9(13)7-11(14)12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)
InChIKey
KOHNUEXAOQRRPI-UHFFFAOYSA-N
Compound name
N-benzyl-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

177
Patents

191.09464 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.10192 142.2
[M+Na]+ 214.08386 147.9
[M-H]- 190.08736 145.5
[M+NH4]+ 209.12846 161.2
[M+K]+ 230.05780 146.3
[M+H-H2O]+ 174.09190 135.8
[M+HCOO]- 236.09284 166.0
[M+CH3COO]- 250.10849 185.5
[M+Na-2H]- 212.06931 147.1
[M]+ 191.09409 142.2
[M]- 191.09519 142.2
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