CID 6446800

Brn 2262937

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

CC(C)(C)C(/C=C/C1=CC(=C(C=C1)O)O)O

InChI

InChI=1S/C13H18O3/c1-13(2,3)12(16)7-5-9-4-6-10(14)11(15)8-9/h4-8,12,14-16H,1-3H3/b7-5+

InChIKey

BUCYIZKIFHMFOW-FNORWQNLSA-N

Compound name

4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 222.1256 Da
Monoisotopic Mass: 2.8
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]+	223.13288	151.9
[M+Na]+	245.11482	162.2
[M+NH4]+	240.15942	158.1
[M+K]+	261.08876	158.0
[M-H]-	221.11832	151.1
[M+Na-2H]-	243.10027	155.4
[M]+	222.12505	152.9
[M]-	222.12615	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe