CID 66337896

5-methoxy-4-oxopentanoic acid

Structural Information

Molecular Formula
C6H10O4
SMILES
COCC(=O)CCC(=O)O
InChI
InChI=1S/C6H10O4/c1-10-4-5(7)2-3-6(8)9/h2-4H2,1H3,(H,8,9)
InChIKey
RMBANKNGTIDOSZ-UHFFFAOYSA-N
Compound name
5-methoxy-4-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

146.0579 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.065176 128.5
[M+Na]+ 169.047118 135.4
[M-H]- 145.050624 127.5
[M+NH4]+ 164.091723 149.1
[M+K]+ 185.021058 135.8
[M+H-H2O]+ 129.055160 124.0
[M+HCOO]- 191.056101 150.2
[M+CH3COO]- 205.071751 172.3
[M+Na-2H]- 167.032566 132.7
[M]+ 146.05735142 131.0
[M]- 146.05844858 131.0
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