CID 948516

106261-54-5

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CCN(CC)CC1=CC=C(C=C1)C(=O)O

InChI

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

InChIKey

LXMSVTJNSQLXGX-UHFFFAOYSA-N

Compound name

4-(diethylaminomethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 100
Patents: 207.12593 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]+	208.13321	147.6
[M+Na]+	230.11515	158.5
[M+NH4]+	225.15975	155.2
[M+K]+	246.08909	152.9
[M-H]-	206.11865	149.5
[M+Na-2H]-	228.10060	153.3
[M]+	207.12538	149.5
[M]-	207.12648	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe