CID 3019013

N-(2,6-diethylphenyl)-3-oxobutyramide

Structural Information

Molecular Formula
C14H19NO2
SMILES
CCC1=C(C(=CC=C1)CC)NC(=O)CC(=O)C
InChI
InChI=1S/C14H19NO2/c1-4-11-7-6-8-12(5-2)14(11)15-13(17)9-10(3)16/h6-8H,4-5,9H2,1-3H3,(H,15,17)
InChIKey
KXVPBMCDXONQFU-UHFFFAOYSA-N
Compound name
N-(2,6-diethylphenyl)-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

233.14159 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.148866 154.8
[M+Na]+ 256.130808 161.1
[M-H]- 232.134314 158.4
[M+NH4]+ 251.175413 172.7
[M+K]+ 272.104748 158.8
[M+H-H2O]+ 216.138850 148.3
[M+HCOO]- 278.139791 177.6
[M+CH3COO]- 292.155441 197.0
[M+Na-2H]- 254.116256 156.7
[M]+ 233.14104142 156.7
[M]- 233.14213858 156.7
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