CID 83600268

2,5-bis(propan-2-yl)furan-3-carboxylic acid

Structural Information

Molecular Formula
C11H16O3
SMILES
CC(C)C1=CC(=C(O1)C(C)C)C(=O)O
InChI
InChI=1S/C11H16O3/c1-6(2)9-5-8(11(12)13)10(14-9)7(3)4/h5-7H,1-4H3,(H,12,13)
InChIKey
MRCUTSKFVSDVES-UHFFFAOYSA-N
Compound name
2,5-di(propan-2-yl)furan-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

196.10994 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.117216 144.1
[M+Na]+ 219.099158 151.5
[M-H]- 195.102664 147.5
[M+NH4]+ 214.143763 163.6
[M+K]+ 235.073098 151.6
[M+H-H2O]+ 179.107200 139.4
[M+HCOO]- 241.108141 164.1
[M+CH3COO]- 255.123791 185.0
[M+Na-2H]- 217.084606 144.5
[M]+ 196.10939142 146.6
[M]- 196.11048858 146.6
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