CID 75458261

5,6-dimethyl-1-benzofuran-3-carboxylic acid

Structural Information

Molecular Formula
C11H10O3
SMILES
CC1=CC2=C(C=C1C)OC=C2C(=O)O
InChI
InChI=1S/C11H10O3/c1-6-3-8-9(11(12)13)5-14-10(8)4-7(6)2/h3-5H,1-2H3,(H,12,13)
InChIKey
KDMLAYXNCVXDOM-UHFFFAOYSA-N
Compound name
5,6-dimethyl-1-benzofuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.06299 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.070266 136.3
[M+Na]+ 213.052208 147.6
[M-H]- 189.055714 141.7
[M+NH4]+ 208.096813 157.6
[M+K]+ 229.026148 146.0
[M+H-H2O]+ 173.060250 131.8
[M+HCOO]- 235.061191 159.8
[M+CH3COO]- 249.076841 181.5
[M+Na-2H]- 211.037656 142.4
[M]+ 190.06244142 140.9
[M]- 190.06353858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.