CID 13654618

93081-18-6

Structural Information

Molecular Formula

C₁₅H₁₇NO₂

SMILES

C1=CC=C(C=C1)CC(CC2=CC(=C(C=C2)O)O)N

InChI

InChI=1S/C15H17NO2/c16-13(8-11-4-2-1-3-5-11)9-12-6-7-14(17)15(18)10-12/h1-7,10,13,17-18H,8-9,16H2

InChIKey

WSXMMIYNELYZQT-UHFFFAOYSA-N

Compound name

4-(2-amino-3-phenylpropyl)benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 243.12593 Da
Monoisotopic Mass: 1.0
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]+	244.133206	156.1
[M+Na]+	266.115148	162.0
[M-H]-	242.118654	159.7
[M+NH4]+	261.159753	171.5
[M+K]+	282.089088	157.4
[M+H-H2O]+	226.123190	149.0
[M+HCOO]-	288.124131	177.0
[M+CH3COO]-	302.139781	191.6
[M+Na-2H]-	264.100596	159.3
[M]+	243.12538142	153.1
[M]-	243.12647858	153.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe