CID 15045229

5-(4-tert-butylphenyl)furan-2-carboxylic acid

Structural Information

Molecular Formula
C15H16O3
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=CC=C(O2)C(=O)O
InChI
InChI=1S/C15H16O3/c1-15(2,3)11-6-4-10(5-7-11)12-8-9-13(18-12)14(16)17/h4-9H,1-3H3,(H,16,17)
InChIKey
ZNNNCGUYJYUOCV-UHFFFAOYSA-N
Compound name
5-(4-tert-butylphenyl)furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

244.10994 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.117216 154.5
[M+Na]+ 267.099158 162.6
[M-H]- 243.102664 161.4
[M+NH4]+ 262.143763 172.1
[M+K]+ 283.073098 160.8
[M+H-H2O]+ 227.107200 149.1
[M+HCOO]- 289.108141 175.3
[M+CH3COO]- 303.123791 190.5
[M+Na-2H]- 265.084606 158.5
[M]+ 244.10939142 156.8
[M]- 244.11048858 156.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe