CID 80248

3-furancarboxylic acid, 2,5-dimethyl-, methyl ester

Structural Information

Molecular Formula
C8H10O3
SMILES
CC1=CC(=C(O1)C)C(=O)OC
InChI
InChI=1S/C8H10O3/c1-5-4-7(6(2)11-5)8(9)10-3/h4H,1-3H3
InChIKey
MNFOIGQBJZVPCS-UHFFFAOYSA-N
Compound name
methyl 2,5-dimethylfuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

82
Patents

154.06299 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.070266 128.5
[M+Na]+ 177.052208 138.3
[M-H]- 153.055714 133.7
[M+NH4]+ 172.096813 150.7
[M+K]+ 193.026148 139.2
[M+H-H2O]+ 137.060250 124.1
[M+HCOO]- 199.061191 153.2
[M+CH3COO]- 213.076841 176.0
[M+Na-2H]- 175.037656 133.6
[M]+ 154.06244142 133.1
[M]- 154.06353858 133.1
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