CID 193103

Butylsympathon

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

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

InChI

InChI=1S/C12H17NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4-7,13-14H,2-3,8-9H2,1H3

InChIKey

LWKIOSJNIUDMLT-UHFFFAOYSA-N

Compound name

2-(butylamino)-1-(4-hydroxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 207.12593 Da
Monoisotopic Mass: 2.1
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]+	208.133206	147.5
[M+Na]+	230.115148	153.2
[M-H]-	206.118654	149.5
[M+NH4]+	225.159753	165.5
[M+K]+	246.089088	150.5
[M+H-H2O]+	190.123190	141.2
[M+HCOO]-	252.124131	170.3
[M+CH3COO]-	266.139781	187.8
[M+Na-2H]-	228.100596	151.9
[M]+	207.12538142	147.8
[M]-	207.12647858	147.8

Literature stripe

literature stripe

Patent stripe

patents stripe