CID 585129

4-(diethylaminomethyl)-2,5-dimethylphenol

Structural Information

Molecular Formula

C₁₃H₂₁NO

SMILES

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

InChI

InChI=1S/C13H21NO/c1-5-14(6-2)9-12-7-11(4)13(15)8-10(12)3/h7-8,15H,5-6,9H2,1-4H3

InChIKey

XWLYWWDJKAPLDA-UHFFFAOYSA-N

Compound name

4-(diethylaminomethyl)-2,5-dimethylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 565
Patents: 207.16231 Da
Monoisotopic Mass: 2.9
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]+	208.169586	148.8
[M+Na]+	230.151528	156.2
[M-H]-	206.155034	152.8
[M+NH4]+	225.196133	168.4
[M+K]+	246.125468	154.4
[M+H-H2O]+	190.159570	142.8
[M+HCOO]-	252.160511	172.3
[M+CH3COO]-	266.176161	194.6
[M+Na-2H]-	228.136976	151.8
[M]+	207.16176142	151.4
[M]-	207.16285858	151.4

Literature stripe

literature stripe

Patent stripe

patents stripe