CID 155712

N,n-diethyl-3-hydroxymethylbenzamide

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CCN(CC)C(=O)C1=CC=CC(=C1)CO

InChI

InChI=1S/C12H17NO2/c1-3-13(4-2)12(15)11-7-5-6-10(8-11)9-14/h5-8,14H,3-4,9H2,1-2H3

InChIKey

FRZJZRVZZNTMAW-UHFFFAOYSA-N

Compound name

N,N-diethyl-3-(hydroxymethyl)benzamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 973
Patents: 207.12593 Da
Monoisotopic Mass: 0.8
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	147.6
[M+Na]+	230.115148	153.6
[M-H]-	206.118654	151.2
[M+NH4]+	225.159753	166.4
[M+K]+	246.089088	152.4
[M+H-H2O]+	190.123190	141.2
[M+HCOO]-	252.124131	170.9
[M+CH3COO]-	266.139781	190.6
[M+Na-2H]-	228.100596	151.3
[M]+	207.12538142	149.1
[M]-	207.12647858	149.1

Literature stripe

literature stripe

Patent stripe

patents stripe