CID 608139

Benzoic acid, 4-(5-formyl-2-furanyl)-, ethyl ester

Structural Information

Molecular Formula
C14H12O4
SMILES
CCOC(=O)C1=CC=C(C=C1)C2=CC=C(O2)C=O
InChI
InChI=1S/C14H12O4/c1-2-17-14(16)11-5-3-10(4-6-11)13-8-7-12(9-15)18-13/h3-9H,2H2,1H3
InChIKey
UWLKFGFYBKJASW-UHFFFAOYSA-N
Compound name
ethyl 4-(5-formylfuran-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

49
Patents

244.07356 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.08084 152.0
[M+Na]+ 267.06278 160.7
[M-H]- 243.06628 160.1
[M+NH4]+ 262.10738 170.0
[M+K]+ 283.03672 159.5
[M+H-H2O]+ 227.07082 145.6
[M+HCOO]- 289.07176 176.6
[M+CH3COO]- 303.08741 190.9
[M+Na-2H]- 265.04823 156.0
[M]+ 244.07301 157.0
[M]- 244.07411 157.0
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