CID 6484626

878417-05-1

Structural Information

Molecular Formula

C₁₂H₁₂O₃

SMILES

CC1=C(C2=C(C=C1)C(=C(O2)C(=O)O)C)C

InChI

InChI=1S/C12H12O3/c1-6-4-5-9-8(3)11(12(13)14)15-10(9)7(6)2/h4-5H,1-3H3,(H,13,14)

InChIKey

VJKQDNBXKMSKKV-UHFFFAOYSA-N

Compound name

3,6,7-trimethyl-1-benzofuran-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 204.07864 Da
Monoisotopic Mass: 3.3
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]+	205.085916	140.5
[M+Na]+	227.067858	152.3
[M-H]-	203.071364	146.1
[M+NH4]+	222.112463	161.6
[M+K]+	243.041798	150.5
[M+H-H2O]+	187.075900	136.2
[M+HCOO]-	249.076841	163.6
[M+CH3COO]-	263.092491	185.8
[M+Na-2H]-	225.053306	145.4
[M]+	204.07809142	145.9
[M]-	204.07918858	145.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.