CID 16498

3-isopropylcatechol

Structural Information

Molecular Formula

C₉H₁₂O₂

SMILES

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

InChI

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

InChIKey

XLZHGKDRKSKCAU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 3
References: 636
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]+	153.09100	130.6
[M+Na]+	175.07294	138.8
[M-H]-	151.07644	132.3
[M+NH4]+	170.11754	151.0
[M+K]+	191.04688	136.7
[M+H-H2O]+	135.08098	126.0
[M+HCOO]-	197.08192	151.7
[M+CH3COO]-	211.09757	173.3
[M+Na-2H]-	173.05839	135.3
[M]+	152.08317	129.8
[M]-	152.08427	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe