CID 20329954

Schembl11441616

Structural Information

Molecular Formula

C₁₀H₁₅NO₂

SMILES

CCC(CC1=CC(=C(C=C1)O)O)N

InChI

InChI=1S/C10H15NO2/c1-2-8(11)5-7-3-4-9(12)10(13)6-7/h3-4,6,8,12-13H,2,5,11H2,1H3

InChIKey

ZVTVIPHSXNUZQH-UHFFFAOYSA-N

Compound name

4-(2-aminobutyl)benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 181.11028 Da
Monoisotopic Mass: 0.0
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]+	182.11756	140.5
[M+Na]+	204.09950	147.3
[M-H]-	180.10300	141.2
[M+NH4]+	199.14410	158.9
[M+K]+	220.07344	144.5
[M+H-H2O]+	164.10754	135.0
[M+HCOO]-	226.10848	161.5
[M+CH3COO]-	240.12413	180.7
[M+Na-2H]-	202.08495	143.6
[M]+	181.10973	138.2
[M]-	181.11083	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe