CID 97638

4-propylcatechol

Structural Information

Molecular Formula

C₉H₁₂O₂

SMILES

CCCC1=CC(=C(C=C1)O)O

InChI

InChI=1S/C9H12O2/c1-2-3-7-4-5-8(10)9(11)6-7/h4-6,10-11H,2-3H2,1H3

InChIKey

SCTPZNJTGOGSQD-UHFFFAOYSA-N

Compound name

4-propylbenzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1242
Patents: 152.08372 Da
Monoisotopic Mass: 2.4
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	130.5
[M+Na]+	175.07294	138.9
[M-H]-	151.07644	132.0
[M+NH4]+	170.11754	150.9
[M+K]+	191.04688	136.3
[M+H-H2O]+	135.08098	125.7
[M+HCOO]-	197.08192	152.5
[M+CH3COO]-	211.09757	172.4
[M+Na-2H]-	173.05839	136.4
[M]+	152.08317	130.3
[M]-	152.08427	130.3

Literature stripe

literature stripe

Patent stripe

patents stripe