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]+ 233.080836 148.8
[M+Na]+ 255.062778 157.0
[M-H]- 231.066284 155.5
[M+NH4]+ 250.107383 166.5
[M+K]+ 271.036718 155.8
[M+H-H2O]+ 215.070820 142.7
[M+HCOO]- 277.071761 172.0
[M+CH3COO]- 291.087411 186.9
[M+Na-2H]- 253.048226 152.9
[M]+ 232.07301142 152.3
[M]- 232.07410858 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.