CID 833750

3,5-dimethyl-1-benzofuran-2-carboxylic acid

Structural Information

Molecular Formula
C11H10O3
SMILES
CC1=CC2=C(C=C1)OC(=C2C)C(=O)O
InChI
InChI=1S/C11H10O3/c1-6-3-4-9-8(5-6)7(2)10(14-9)11(12)13/h3-5H,1-2H3,(H,12,13)
InChIKey
CITKJMOBBHFQBZ-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

190.06299 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.07027 136.3
[M+Na]+ 213.05221 147.6
[M-H]- 189.05571 141.7
[M+NH4]+ 208.09681 157.6
[M+K]+ 229.02615 146.0
[M+H-H2O]+ 173.06025 131.8
[M+HCOO]- 235.06119 159.8
[M+CH3COO]- 249.07684 181.5
[M+Na-2H]- 211.03766 142.4
[M]+ 190.06244 140.9
[M]- 190.06354 140.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe