CID 54118809

(2s)-4-ethoxy-2-methyl-4-oxobutanoic acid

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-/m0/s1
InChIKey
NMEQTRDRCUBKRO-YFKPBYRVSA-N
Compound name
(2S)-4-ethoxy-2-methyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

160.07356 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.080836 133.4
[M+Na]+ 183.062778 139.8
[M-H]- 159.066284 132.4
[M+NH4]+ 178.107383 153.4
[M+K]+ 199.036718 140.5
[M+H-H2O]+ 143.070820 128.9
[M+HCOO]- 205.071761 153.8
[M+CH3COO]- 219.087411 175.6
[M+Na-2H]- 181.048226 135.8
[M]+ 160.07301142 135.6
[M]- 160.07410858 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