CID 29736

19671-83-1

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

CCC1=CC(=C2C(=C1O)C(=C(O2)C)C)O

InChI

InChI=1S/C12H14O3/c1-4-8-5-9(13)12-10(11(8)14)6(2)7(3)15-12/h5,13-14H,4H2,1-3H3

InChIKey

YLTURFBJNZVQNF-UHFFFAOYSA-N

Compound name

5-ethyl-2,3-dimethyl-1-benzofuran-4,7-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 206.0943 Da
Monoisotopic Mass: 3.2
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]+	207.101576	141.9
[M+Na]+	229.083518	154.2
[M-H]-	205.087024	146.4
[M+NH4]+	224.128123	162.7
[M+K]+	245.057458	151.6
[M+H-H2O]+	189.091560	137.8
[M+HCOO]-	251.092501	164.3
[M+CH3COO]-	265.108151	184.5
[M+Na-2H]-	227.068966	146.9
[M]+	206.09375142	147.2
[M]-	206.09484858	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.