CID 71758254

4-(tert-butoxy)-2-cyano-2-methyl-4-oxobutanoic acid

Structural Information

Molecular Formula
C10H15NO4
SMILES
CC(C)(C)OC(=O)CC(C)(C#N)C(=O)O
InChI
InChI=1S/C10H15NO4/c1-9(2,3)15-7(12)5-10(4,6-11)8(13)14/h5H2,1-4H3,(H,13,14)
InChIKey
MIRBMHHZLRQLQM-UHFFFAOYSA-N
Compound name
2-cyano-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.10011 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.107386 150.4
[M+Na]+ 236.089328 158.1
[M-H]- 212.092834 150.2
[M+NH4]+ 231.133933 166.7
[M+K]+ 252.063268 158.7
[M+H-H2O]+ 196.097370 140.0
[M+HCOO]- 258.098311 164.9
[M+CH3COO]- 272.113961 196.9
[M+Na-2H]- 234.074776 153.9
[M]+ 213.09956142 147.9
[M]- 213.10065858 147.9
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

No patent data available for this compound.