CID 91360001

Ns00117045

Structural Information

Molecular Formula

C₁₁H₁₇NO₂

SMILES

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

InChI

InChI=1S/C11H17NO2/c1-3-9(12-2)6-8-4-5-10(13)11(14)7-8/h4-5,7,9,12-14H,3,6H2,1-2H3

InChIKey

VDJBHSSFCFZNAW-UHFFFAOYSA-N

Compound name

4-[2-(methylamino)butyl]benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 195.12593 Da
Monoisotopic Mass: 0.5
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]+	196.133206	144.5
[M+Na]+	218.115148	150.8
[M-H]-	194.118654	145.6
[M+NH4]+	213.159753	162.6
[M+K]+	234.089088	148.1
[M+H-H2O]+	178.123190	138.8
[M+HCOO]-	240.124131	165.8
[M+CH3COO]-	254.139781	184.3
[M+Na-2H]-	216.100596	148.1
[M]+	195.12538142	143.5
[M]-	195.12647858	143.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.