CID 25101

3,4-dihydroxy-alpha-(butylaminomethyl)benzyl alcohol

Structural Information

Molecular Formula

C₁₂H₁₉NO₃

SMILES

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

InChI

InChI=1S/C12H19NO3/c1-2-3-6-13-8-12(16)9-4-5-10(14)11(15)7-9/h4-5,7,12-16H,2-3,6,8H2,1H3

InChIKey

ZCIITWDRVZDHDR-UHFFFAOYSA-N

Compound name

4-[2-(butylamino)-1-hydroxyethyl]benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 225.13649 Da
Monoisotopic Mass: -0.1
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]+	226.14377	152.2
[M+Na]+	248.12571	161.6
[M+NH4]+	243.17031	158.5
[M+K]+	264.09965	156.9
[M-H]-	224.12921	152.5
[M+Na-2H]-	246.11116	155.8
[M]+	225.13594	153.3
[M]-	225.13704	153.3

Literature stripe

literature stripe

Patent stripe

patents stripe