CID 3053489

Pyrocatechol, 4-(2-(phenethylamino)ethyl)-, hydrobromide

Structural Information

Molecular Formula

C₁₆H₁₉NO₂

SMILES

C1=CC=C(C=C1)CCNCCC2=CC(=C(C=C2)O)O

InChI

InChI=1S/C16H19NO2/c18-15-7-6-14(12-16(15)19)9-11-17-10-8-13-4-2-1-3-5-13/h1-7,12,17-19H,8-11H2

InChIKey

WFWYFJIZKFNIGL-UHFFFAOYSA-N

Compound name

4-[2-(2-phenylethylamino)ethyl]benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 257.14157 Da
Monoisotopic Mass: 1.5
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]+	258.148846	159.4
[M+Na]+	280.130788	165.2
[M-H]-	256.134294	163.2
[M+NH4]+	275.175393	174.6
[M+K]+	296.104728	160.1
[M+H-H2O]+	240.138830	151.9
[M+HCOO]-	302.139771	181.6
[M+CH3COO]-	316.155421	194.3
[M+Na-2H]-	278.116236	164.5
[M]+	257.14102142	158.4
[M]-	257.14211858	158.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe