CID 580501

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

Structural Information

Molecular Formula
C12H9ClO4
SMILES
C1=CC(=CC=C1OCC2=CC=C(O2)C(=O)O)Cl
InChI
InChI=1S/C12H9ClO4/c13-8-1-3-9(4-2-8)16-7-10-5-6-11(17-10)12(14)15/h1-6H,7H2,(H,14,15)
InChIKey
MPRKNOQRXNTZGV-UHFFFAOYSA-N
Compound name
5-[(4-chlorophenoxy)methyl]furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

252.01894 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.02622 151.1
[M+Na]+ 275.00816 160.5
[M-H]- 251.01166 157.8
[M+NH4]+ 270.05276 168.8
[M+K]+ 290.98210 157.6
[M+H-H2O]+ 235.01620 145.7
[M+HCOO]- 297.01714 169.9
[M+CH3COO]- 311.03279 187.7
[M+Na-2H]- 272.99361 155.1
[M]+ 252.01839 156.3
[M]- 252.01949 156.3
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

patents stripe