CID 65670207

7-tert-butyl-1-benzofuran-3-carboxylic acid

Structural Information

Molecular Formula
C13H14O3
SMILES
CC(C)(C)C1=CC=CC2=C1OC=C2C(=O)O
InChI
InChI=1S/C13H14O3/c1-13(2,3)10-6-4-5-8-9(12(14)15)7-16-11(8)10/h4-7H,1-3H3,(H,14,15)
InChIKey
GYZSNNDEQKBXPN-UHFFFAOYSA-N
Compound name
7-tert-butyl-1-benzofuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.0943 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.101576 146.5
[M+Na]+ 241.083518 156.5
[M-H]- 217.087024 151.5
[M+NH4]+ 236.128123 166.6
[M+K]+ 257.057458 154.9
[M+H-H2O]+ 201.091560 142.1
[M+HCOO]- 263.092501 167.7
[M+CH3COO]- 277.108151 186.0
[M+Na-2H]- 239.068966 153.0
[M]+ 218.09375142 150.8
[M]- 218.09484858 150.8
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

No patent data available for this compound.