CID 5476563

Sodium 3-ethoxy-3-oxoprop-1-en-1-olate

Structural Information

Molecular Formula
C5H8O3
SMILES
CCOC(=O)/C=C/O
InChI
InChI=1S/C5H8O3/c1-2-8-5(7)3-4-6/h3-4,6H,2H2,1H3/b4-3+
InChIKey
NINSPLAPBBAHEW-ONEGZZNKSA-N
Compound name
ethyl (E)-3-hydroxyprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

369
Patents

116.04734 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.05462 121.4
[M+Na]+ 139.03656 129.1
[M-H]- 115.04006 120.6
[M+NH4]+ 134.08116 143.5
[M+K]+ 155.01050 128.9
[M+H-H2O]+ 99.044600 117.4
[M+HCOO]- 161.04554 144.2
[M+CH3COO]- 175.06119 165.0
[M+Na-2H]- 137.02201 127.3
[M]+ 116.04679 122.6
[M]- 116.04789 122.6
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