CID 794373

2',6'-acetoacetoxylidide

Structural Information

Molecular Formula
C12H15NO2
SMILES
CC1=C(C(=CC=C1)C)NC(=O)CC(=O)C
InChI
InChI=1S/C12H15NO2/c1-8-5-4-6-9(2)12(8)13-11(15)7-10(3)14/h4-6H,7H2,1-3H3,(H,13,15)
InChIKey
NDVRDNPIOIFXSL-UHFFFAOYSA-N
Compound name
N-(2,6-dimethylphenyl)-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

205.11028 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.11756 145.4
[M+Na]+ 228.09950 152.6
[M-H]- 204.10300 149.3
[M+NH4]+ 223.14410 164.4
[M+K]+ 244.07344 150.8
[M+H-H2O]+ 188.10754 139.3
[M+HCOO]- 250.10848 168.9
[M+CH3COO]- 264.12413 190.9
[M+Na-2H]- 226.08495 148.4
[M]+ 205.10973 146.5
[M]- 205.11083 146.5
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