CID 4157537

16820-37-4

Structural Information

Molecular Formula

C₁₁H₁₀O₃

SMILES

CC1=CC2=C(C=C1)C(=C(O2)C(=O)O)C

InChI

InChI=1S/C11H10O3/c1-6-3-4-8-7(2)10(11(12)13)14-9(8)5-6/h3-5H,1-2H3,(H,12,13)

InChIKey

IXBLVHFNRPEBDO-UHFFFAOYSA-N

Compound name

3,6-dimethyl-1-benzofuran-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 190.06299 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe