CID 77487

4-methoxy-4-oxobutanoic acid

Structural Information

Molecular Formula
C5H8O4
SMILES
COC(=O)CCC(=O)O
InChI
InChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)
InChIKey
JDRMYOQETPMYQX-UHFFFAOYSA-N
Compound name
4-methoxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

73
References

6244
Patents

132.04225 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.04953 124.0
[M+Na]+ 155.03147 131.4
[M-H]- 131.03497 123.3
[M+NH4]+ 150.07607 145.2
[M+K]+ 171.00541 132.1
[M+H-H2O]+ 115.03951 119.8
[M+HCOO]- 177.04045 146.1
[M+CH3COO]- 191.05610 168.6
[M+Na-2H]- 153.01692 128.7
[M]+ 132.04170 126.1
[M]- 132.04280 126.1
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