CID 4682005

5-[(4-methylphenoxy)methyl]furan-2-carboxylic acid

Structural Information

Molecular Formula
C13H12O4
SMILES
CC1=CC=C(C=C1)OCC2=CC=C(O2)C(=O)O
InChI
InChI=1S/C13H12O4/c1-9-2-4-10(5-3-9)16-8-11-6-7-12(17-11)13(14)15/h2-7H,8H2,1H3,(H,14,15)
InChIKey
DHFHOLRIPOTVQX-UHFFFAOYSA-N
Compound name
5-[(4-methylphenoxy)methyl]furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

232.07356 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.08084 148.8
[M+Na]+ 255.06278 157.0
[M-H]- 231.06628 155.5
[M+NH4]+ 250.10738 166.5
[M+K]+ 271.03672 155.8
[M+H-H2O]+ 215.07082 142.7
[M+HCOO]- 277.07176 172.0
[M+CH3COO]- 291.08741 186.9
[M+Na-2H]- 253.04823 152.9
[M]+ 232.07301 152.3
[M]- 232.07411 152.3
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

No patent data available for this compound.