CID 87723899

380913-95-1

Structural Information

Molecular Formula
C7H12O4
SMILES
CCOC(=O)C[C@@H](C)C(=O)O
InChI
InChI=1S/C7H12O4/c1-3-11-6(8)4-5(2)7(9)10/h5H,3-4H2,1-2H3,(H,9,10)/t5-/m1/s1
InChIKey
NMEQTRDRCUBKRO-RXMQYKEDSA-N
Compound name
(2R)-4-ethoxy-2-methyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

160.07356 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.08084 133.4
[M+Na]+ 183.06278 139.8
[M-H]- 159.06628 132.4
[M+NH4]+ 178.10738 153.4
[M+K]+ 199.03672 140.5
[M+H-H2O]+ 143.07082 128.9
[M+HCOO]- 205.07176 153.8
[M+CH3COO]- 219.08741 175.6
[M+Na-2H]- 181.04823 135.8
[M]+ 160.07301 135.6
[M]- 160.07411 135.6
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