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

5
Patents

196.10994 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.11722 144.1
[M+Na]+ 219.09916 151.5
[M-H]- 195.10266 147.5
[M+NH4]+ 214.14376 163.6
[M+K]+ 235.07310 151.6
[M+H-H2O]+ 179.10720 139.4
[M+HCOO]- 241.10814 164.1
[M+CH3COO]- 255.12379 185.0
[M+Na-2H]- 217.08461 144.5
[M]+ 196.10939 146.6
[M]- 196.11049 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