CID 25067323

955884-97-6

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

CC1(CC2=C(C=C(C=C2O1)C(=O)OC)O)C

InChI

InChI=1S/C12H14O4/c1-12(2)6-8-9(13)4-7(11(14)15-3)5-10(8)16-12/h4-5,13H,6H2,1-3H3

InChIKey

NEJMNNJFWLVHHF-UHFFFAOYSA-N

Compound name

methyl 4-hydroxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 222.0892 Da
Monoisotopic Mass: 2.0
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]+	223.09648	145.6
[M+Na]+	245.07842	155.4
[M-H]-	221.08192	150.4
[M+NH4]+	240.12302	167.5
[M+K]+	261.05236	154.6
[M+H-H2O]+	205.08646	141.7
[M+HCOO]-	267.08740	166.0
[M+CH3COO]-	281.10305	186.2
[M+Na-2H]-	243.06387	150.8
[M]+	222.08865	149.5
[M]-	222.08975	149.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe