CID 538366

3-methoxy-3-oxopropanoic acid

Structural Information

Molecular Formula
C4H6O4
SMILES
COC(=O)CC(=O)O
InChI
InChI=1S/C4H6O4/c1-8-4(7)2-3(5)6/h2H2,1H3,(H,5,6)
InChIKey
PBVZQAXFSQKDKK-UHFFFAOYSA-N
Compound name
3-methoxy-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4460
Patents

118.02661 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.03389 119.3
[M+Na]+ 141.01583 127.1
[M-H]- 117.01933 118.7
[M+NH4]+ 136.06043 141.0
[M+K]+ 156.98977 128.1
[M+H-H2O]+ 101.02387 115.2
[M+HCOO]- 163.02481 141.7
[M+CH3COO]- 177.04046 165.6
[M+Na-2H]- 139.00128 124.5
[M]+ 118.02606 121.0
[M]- 118.02716 121.0
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