CID 4139107

4-(tert-butoxy)-4-oxobutanoic acid

Structural Information

Molecular Formula

C₈H₁₄O₄

SMILES

CC(C)(C)OC(=O)CCC(=O)O

InChI

InChI=1S/C8H14O4/c1-8(2,3)12-7(11)5-4-6(9)10/h4-5H2,1-3H3,(H,9,10)

InChIKey

PCOCFIOYWNCGBM-UHFFFAOYSA-N

Compound name

4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1614
Patents: 174.0892 Da
Monoisotopic Mass: 0.5
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]+	175.09648	137.2
[M+Na]+	197.07842	143.9
[M-H]-	173.08192	136.3
[M+NH4]+	192.12302	157.0
[M+K]+	213.05236	144.3
[M+H-H2O]+	157.08646	133.2
[M+HCOO]-	219.08740	156.8
[M+CH3COO]-	233.10305	177.3
[M+Na-2H]-	195.06387	141.2
[M]+	174.08865	139.9
[M]-	174.08975	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe