CID 580500

402745-78-2

Structural Information

Molecular Formula
C16H18O4
SMILES
CCC(C)C1=CC=C(C=C1)OCC2=CC=C(O2)C(=O)O
InChI
InChI=1S/C16H18O4/c1-3-11(2)12-4-6-13(7-5-12)19-10-14-8-9-15(20-14)16(17)18/h4-9,11H,3,10H2,1-2H3,(H,17,18)
InChIKey
FAKSOKPXLBLQNV-UHFFFAOYSA-N
Compound name
5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

274.1205 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.12778 163.4
[M+Na]+ 297.10972 170.0
[M-H]- 273.11322 169.7
[M+NH4]+ 292.15432 179.3
[M+K]+ 313.08366 168.6
[M+H-H2O]+ 257.11776 156.8
[M+HCOO]- 319.11870 184.5
[M+CH3COO]- 333.13435 196.8
[M+Na-2H]- 295.09517 164.6
[M]+ 274.11995 167.3
[M]- 274.12105 167.3
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.