CID 74701

Ethanedioic acid, monoethyl ester

Structural Information

Molecular Formula
C4H6O4
SMILES
CCOC(=O)C(=O)O
InChI
InChI=1S/C4H6O4/c1-2-8-4(7)3(5)6/h2H2,1H3,(H,5,6)
InChIKey
JRMAQQQTXDJDNC-UHFFFAOYSA-N
Compound name
2-ethoxy-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

5934
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 119.5
[M+Na]+ 141.01583 127.4
[M-H]- 117.01933 119.0
[M+NH4]+ 136.06043 141.3
[M+K]+ 156.98977 128.4
[M+H-H2O]+ 101.02387 115.5
[M+HCOO]- 163.02481 141.9
[M+CH3COO]- 177.04046 164.9
[M+Na-2H]- 139.00128 124.7
[M]+ 118.02606 121.1
[M]- 118.02716 121.1
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