CID 14918

Methyl furan-3-carboxylate

Structural Information

Molecular Formula
C6H6O3
SMILES
COC(=O)C1=COC=C1
InChI
InChI=1S/C6H6O3/c1-8-6(7)5-2-3-9-4-5/h2-4H,1H3
InChIKey
ZKHQSQYLKSSYIP-UHFFFAOYSA-N
Compound name
methyl furan-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

386
Patents

126.03169 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.03897 120.8
[M+Na]+ 149.02091 129.5
[M-H]- 125.02441 125.5
[M+NH4]+ 144.06551 143.4
[M+K]+ 164.99485 130.9
[M+H-H2O]+ 109.02895 116.1
[M+HCOO]- 171.02989 146.1
[M+CH3COO]- 185.04554 167.6
[M+Na-2H]- 147.00636 128.2
[M]+ 126.03114 123.8
[M]- 126.03224 123.8
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