CID 19790846

2-(furan-2-yl)-3-methylbutanoic acid

Structural Information

Molecular Formula
C9H12O3
SMILES
CC(C)C(C1=CC=CO1)C(=O)O
InChI
InChI=1S/C9H12O3/c1-6(2)8(9(10)11)7-4-3-5-12-7/h3-6,8H,1-2H3,(H,10,11)
InChIKey
NWVJCTJHXGGBBV-UHFFFAOYSA-N
Compound name
2-(furan-2-yl)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

168.07864 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.085916 136.8
[M+Na]+ 191.067858 143.1
[M-H]- 167.071364 139.7
[M+NH4]+ 186.112463 156.7
[M+K]+ 207.041798 143.7
[M+H-H2O]+ 151.075900 131.7
[M+HCOO]- 213.076841 157.4
[M+CH3COO]- 227.092491 176.5
[M+Na-2H]- 189.053306 139.4
[M]+ 168.07809142 137.7
[M]- 168.07918858 137.7
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