CID 169886

Ariadne

Structural Information

Molecular Formula

C₁₃H₂₁NO₂

SMILES

CCC(CC1=C(C=C(C(=C1)OC)C)OC)N

InChI

InChI=1S/C13H21NO2/c1-5-11(14)7-10-8-12(15-3)9(2)6-13(10)16-4/h6,8,11H,5,7,14H2,1-4H3

InChIKey

MLYCFWZIAJAIGW-UHFFFAOYSA-N

Compound name

1-(2,5-dimethoxy-4-methylphenyl)butan-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 514
Patents: 223.15723 Da
Monoisotopic Mass: 2.8
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]+	224.16451	152.3
[M+Na]+	246.14645	163.8
[M+NH4]+	241.19105	160.0
[M+K]+	262.12039	157.8
[M-H]-	222.14995	154.6
[M+Na-2H]-	244.13190	157.4
[M]+	223.15668	154.5
[M]-	223.15778	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe