CID 44611835

Resorcinol compound 16

Structural Information

Molecular Formula

C₁₄H₁₆O₃

SMILES

CCC1=CC=C(O1)CCC2=C(C=C(C=C2)O)O

InChI

InChI=1S/C14H16O3/c1-2-12-7-8-13(17-12)6-4-10-3-5-11(15)9-14(10)16/h3,5,7-9,15-16H,2,4,6H2,1H3

InChIKey

UPOWUYPZHMWQPH-UHFFFAOYSA-N

Compound name

4-[2-(5-ethylfuran-2-yl)ethyl]benzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 232.10994 Da
Monoisotopic Mass: 3.4
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]+	233.117216	151.4
[M+Na]+	255.099158	159.9
[M-H]-	231.102664	156.9
[M+NH4]+	250.143763	169.0
[M+K]+	271.073098	157.0
[M+H-H2O]+	215.107200	145.6
[M+HCOO]-	277.108141	173.4
[M+CH3COO]-	291.123791	186.4
[M+Na-2H]-	253.084606	155.0
[M]+	232.10939142	153.8
[M]-	232.11048858	153.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe