CID 12227963

Schembl414106

Structural Information

Molecular Formula
C5H8O4
SMILES
CCCOC(=O)C(=O)O
InChI
InChI=1S/C5H8O4/c1-2-3-9-5(8)4(6)7/h2-3H2,1H3,(H,6,7)
InChIKey
DMXBZAANBCMUMR-UHFFFAOYSA-N
Compound name
2-oxo-2-propoxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

500
Patents

132.04225 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.049526 124.2
[M+Na]+ 155.031468 131.7
[M-H]- 131.034974 123.5
[M+NH4]+ 150.076073 145.5
[M+K]+ 171.005408 132.4
[M+H-H2O]+ 115.039510 120.0
[M+HCOO]- 177.040451 146.3
[M+CH3COO]- 191.056101 168.0
[M+Na-2H]- 153.016916 128.9
[M]+ 132.04170142 126.2
[M]- 132.04279858 126.2
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