CID 13951085

4-isobutylresorcinol

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

CC(C)CC1=C(C=C(C=C1)O)O

InChI

InChI=1S/C10H14O2/c1-7(2)5-8-3-4-9(11)6-10(8)12/h3-4,6-7,11-12H,5H2,1-2H3

InChIKey

IFVWLEMMYISKHW-UHFFFAOYSA-N

Compound name

4-(2-methylpropyl)benzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 205
Patents: 166.09938 Da
Monoisotopic Mass: 2.1
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]+	167.10666	135.3
[M+Na]+	189.08860	143.1
[M-H]-	165.09210	136.8
[M+NH4]+	184.13320	155.1
[M+K]+	205.06254	140.7
[M+H-H2O]+	149.09664	130.5
[M+HCOO]-	211.09758	156.0
[M+CH3COO]-	225.11323	176.3
[M+Na-2H]-	187.07405	139.4
[M]+	166.09883	134.9
[M]-	166.09993	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe