CID 257712

N-tert-butylacetoacetamide

Structural Information

Molecular Formula

C₈H₁₅NO₂

SMILES

CC(=O)CC(=O)NC(C)(C)C

InChI

InChI=1S/C8H15NO2/c1-6(10)5-7(11)9-8(2,3)4/h5H2,1-4H3,(H,9,11)

InChIKey

CGGJVHBWBNSMLY-UHFFFAOYSA-N

Compound name

N-tert-butyl-3-oxobutanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 60
Patents: 157.11028 Da
Monoisotopic Mass: 0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	158.117556	135.4
[M+Na]+	180.099498	141.7
[M-H]-	156.103004	135.9
[M+NH4]+	175.144103	156.3
[M+K]+	196.073438	142.0
[M+H-H2O]+	140.107540	131.1
[M+HCOO]-	202.108481	157.0
[M+CH3COO]-	216.124131	180.7
[M+Na-2H]-	178.084946	139.9
[M]+	157.10973142	136.2
[M]-	157.11082858	136.2

Literature stripe

literature stripe

Patent stripe

patents stripe