CID 202666

1,2-benzenediol, 4-(2-((phenylmethyl)amino)ethyl)-, hydrochloride

Structural Information

Molecular Formula

C₁₅H₁₇NO₂

SMILES

C1=CC=C(C=C1)CNCCC2=CC(=C(C=C2)O)O

InChI

InChI=1S/C15H17NO2/c17-14-7-6-12(10-15(14)18)8-9-16-11-13-4-2-1-3-5-13/h1-7,10,16-18H,8-9,11H2

InChIKey

VFXBAOSXGMLCEF-UHFFFAOYSA-N

Compound name

4-[2-(benzylamino)ethyl]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	154.9
[M+Na]+	266.115148	161.1
[M-H]-	242.118654	158.9
[M+NH4]+	261.159753	170.6
[M+K]+	282.089088	156.3
[M+H-H2O]+	226.123190	147.6
[M+HCOO]-	288.124131	177.4
[M+CH3COO]-	302.139781	191.3
[M+Na-2H]-	264.100596	160.5
[M]+	243.12538142	153.5
[M]-	243.12647858	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe