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]+ 219.10158 146.5
[M+Na]+ 241.08352 156.5
[M-H]- 217.08702 151.5
[M+NH4]+ 236.12812 166.6
[M+K]+ 257.05746 154.9
[M+H-H2O]+ 201.09156 142.1
[M+HCOO]- 263.09250 167.7
[M+CH3COO]- 277.10815 186.0
[M+Na-2H]- 239.06897 153.0
[M]+ 218.09375 150.8
[M]- 218.09485 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.