CID 44611840

Resorcinol compound 11

Structural Information

Molecular Formula

C₁₂H₁₂O₃

SMILES

C1=COC(=C1)CCC2=C(C=C(C=C2)O)O

InChI

InChI=1S/C12H12O3/c13-10-5-3-9(12(14)8-10)4-6-11-2-1-7-15-11/h1-3,5,7-8,13-14H,4,6H2

InChIKey

DRPCFXFFIMCRRN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 81
Patents: 204.07864 Da
Monoisotopic Mass: 2.5
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]+	205.08592	142.2
[M+Na]+	227.06786	150.6
[M-H]-	203.07136	147.6
[M+NH4]+	222.11246	160.6
[M+K]+	243.04180	148.2
[M+H-H2O]+	187.07590	136.6
[M+HCOO]-	249.07684	164.9
[M+CH3COO]-	263.09249	179.2
[M+Na-2H]-	225.05331	147.5
[M]+	204.07809	143.4
[M]-	204.07919	143.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe