CID 12761464

83253-51-4

Structural Information

Molecular Formula
C9H16O4
SMILES
CC(CC(=O)O)C(=O)OC(C)(C)C
InChI
InChI=1S/C9H16O4/c1-6(5-7(10)11)8(12)13-9(2,3)4/h6H,5H2,1-4H3,(H,10,11)
InChIKey
WEIVUQFKFVBQDY-UHFFFAOYSA-N
Compound name
3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

188.10486 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.112136 141.3
[M+Na]+ 211.094078 147.3
[M-H]- 187.097584 140.3
[M+NH4]+ 206.138683 160.4
[M+K]+ 227.068018 148.0
[M+H-H2O]+ 171.102120 137.2
[M+HCOO]- 233.103061 159.6
[M+CH3COO]- 247.118711 181.3
[M+Na-2H]- 209.079526 143.6
[M]+ 188.10431142 143.7
[M]- 188.10540858 143.7
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