CID 10560580

Resorcinol compound 29

Structural Information

Molecular Formula

C₁₄H₁₄O₂

SMILES

CC1=CC(=CC(=C1CC2=CC=CC=C2)O)O

InChI

InChI=1S/C14H14O2/c1-10-7-12(15)9-14(16)13(10)8-11-5-3-2-4-6-11/h2-7,9,15-16H,8H2,1H3

InChIKey

VPHJXVVCNGTIMH-UHFFFAOYSA-N

Compound name

4-benzyl-5-methylbenzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 214.09938 Da
Monoisotopic Mass: 3.5
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]+	215.10666	146.4
[M+Na]+	237.08860	155.0
[M-H]-	213.09210	151.2
[M+NH4]+	232.13320	164.1
[M+K]+	253.06254	150.5
[M+H-H2O]+	197.09664	140.1
[M+HCOO]-	259.09758	168.3
[M+CH3COO]-	273.11323	184.4
[M+Na-2H]-	235.07405	151.5
[M]+	214.09883	145.9
[M]-	214.09993	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe