CID 65669529

5-(propan-2-yl)-1-benzofuran-3-carboxylic acid

Structural Information

Molecular Formula
C12H12O3
SMILES
CC(C)C1=CC2=C(C=C1)OC=C2C(=O)O
InChI
InChI=1S/C12H12O3/c1-7(2)8-3-4-11-9(5-8)10(6-15-11)12(13)14/h3-7H,1-2H3,(H,13,14)
InChIKey
NCJRTVAMEVMFCN-UHFFFAOYSA-N
Compound name
5-propan-2-yl-1-benzofuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.07864 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.085916 142.1
[M+Na]+ 227.067858 151.7
[M-H]- 203.071364 147.0
[M+NH4]+ 222.112463 162.4
[M+K]+ 243.041798 150.3
[M+H-H2O]+ 187.075900 137.3
[M+HCOO]- 249.076841 164.2
[M+CH3COO]- 263.092491 184.2
[M+Na-2H]- 225.053306 147.0
[M]+ 204.07809142 146.0
[M]- 204.07918858 146.0
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

No patent data available for this compound.