CID 153224

104499-47-0

Structural Information

Molecular Formula

C₁₆H₂₁N₃O

SMILES

CNCCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2

InChI

InChI=1S/C16H21N3O/c1-17-11-12-19(16-5-3-4-10-18-16)13-14-6-8-15(20-2)9-7-14/h3-10,17H,11-13H2,1-2H3

InChIKey

LWKSMQXIHQRJJJ-UHFFFAOYSA-N

Compound name

N'-[(4-methoxyphenyl)methyl]-N-methyl-N'-pyridin-2-ylethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 271.16846 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]+	272.175736	164.1
[M+Na]+	294.157678	169.0
[M-H]-	270.161184	170.2
[M+NH4]+	289.202283	178.7
[M+K]+	310.131618	166.3
[M+H-H2O]+	254.165720	154.3
[M+HCOO]-	316.166661	189.2
[M+CH3COO]-	330.182311	207.0
[M+Na-2H]-	292.143126	170.6
[M]+	271.16791142	165.9
[M]-	271.16900858	165.9

Literature stripe

literature stripe

Patent stripe

patents stripe