CID 3017362

2-isopropylresorcinol

Structural Information

Molecular Formula

C₉H₁₂O₂

SMILES

CC(C)C1=C(C=CC=C1O)O

InChI

InChI=1S/C9H12O2/c1-6(2)9-7(10)4-3-5-8(9)11/h3-6,10-11H,1-2H3

InChIKey

SYTPDTSSCRKIMF-UHFFFAOYSA-N

Compound name

2-propan-2-ylbenzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 293
Patents: 152.08372 Da
Monoisotopic Mass: 2.3
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]+	153.090996	130.6
[M+Na]+	175.072938	138.8
[M-H]-	151.076444	132.3
[M+NH4]+	170.117543	151.0
[M+K]+	191.046878	136.7
[M+H-H2O]+	135.080980	126.0
[M+HCOO]-	197.081921	151.7
[M+CH3COO]-	211.097571	173.3
[M+Na-2H]-	173.058386	135.3
[M]+	152.08317142	129.8
[M]-	152.08426858	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe