CID 533740

57718-07-7

Structural Information

Molecular Formula
C7H10O4
SMILES
CCOC(=O)CC(=C)C(=O)O
InChI
InChI=1S/C7H10O4/c1-3-11-6(8)4-5(2)7(9)10/h2-4H2,1H3,(H,9,10)
InChIKey
RTTAGBVNSDJDTE-UHFFFAOYSA-N
Compound name
4-ethoxy-2-methylidene-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5881
Patents

158.0579 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.065176 131.7
[M+Na]+ 181.047118 138.4
[M-H]- 157.050624 130.7
[M+NH4]+ 176.091723 151.7
[M+K]+ 197.021058 138.4
[M+H-H2O]+ 141.055160 127.3
[M+HCOO]- 203.056101 152.3
[M+CH3COO]- 217.071751 174.7
[M+Na-2H]- 179.032566 134.2
[M]+ 158.05735142 133.2
[M]- 158.05844858 133.2
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