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

4
Patents

244.10994 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.11722 154.5
[M+Na]+ 267.09916 162.6
[M-H]- 243.10266 161.4
[M+NH4]+ 262.14376 172.1
[M+K]+ 283.07310 160.8
[M+H-H2O]+ 227.10720 149.1
[M+HCOO]- 289.10814 175.3
[M+CH3COO]- 303.12379 190.5
[M+Na-2H]- 265.08461 158.5
[M]+ 244.10939 156.8
[M]- 244.11049 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