CID 4738172

2-furanpropanoic acid, beta-hydroxy-, ethyl ester

Structural Information

Molecular Formula
C9H12O4
SMILES
CCOC(=O)CC(C1=CC=CO1)O
InChI
InChI=1S/C9H12O4/c1-2-12-9(11)6-7(10)8-4-3-5-13-8/h3-5,7,10H,2,6H2,1H3
InChIKey
RGJQSVMOPGCGFV-UHFFFAOYSA-N
Compound name
ethyl 3-(furan-2-yl)-3-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

22
Patents

184.07356 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.080836 139.4
[M+Na]+ 207.062778 145.9
[M-H]- 183.066284 142.2
[M+NH4]+ 202.107383 158.8
[M+K]+ 223.036718 146.6
[M+H-H2O]+ 167.070820 134.0
[M+HCOO]- 229.071761 161.3
[M+CH3COO]- 243.087411 177.0
[M+Na-2H]- 205.048226 143.3
[M]+ 184.07301142 142.4
[M]- 184.07410858 142.4
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