CID 3163284

3,7-dimethyl-1-benzofuran-2-carboxylic acid

Structural Information

Molecular Formula
C11H10O3
SMILES
CC1=C2C(=CC=C1)C(=C(O2)C(=O)O)C
InChI
InChI=1S/C11H10O3/c1-6-4-3-5-8-7(2)10(11(12)13)14-9(6)8/h3-5H,1-2H3,(H,12,13)
InChIKey
KUEJSYJMMRPGTH-UHFFFAOYSA-N
Compound name
3,7-dimethyl-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

190.06299 Da
Monoisotopic Mass

2.9
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

literature stripe

Patent stripe

patents stripe