CID 30268

20801-68-7

Structural Information

Molecular Formula

C₁₃H₁₉N₃O

SMILES

CC(C)CC(=O)NC(=NCC1=CC=CC=C1)N

InChI

InChI=1S/C13H19N3O/c1-10(2)8-12(17)16-13(14)15-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H3,14,15,16,17)

InChIKey

YPSVCFSRLSSOSN-UHFFFAOYSA-N

Compound name

N-(N'-benzylcarbamimidoyl)-3-methylbutanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 233.15282 Da
Monoisotopic Mass: 2.3
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]+	234.16010	157.4
[M+Na]+	256.14204	165.5
[M+NH4]+	251.18664	164.0
[M+K]+	272.11598	160.3
[M-H]-	232.14554	160.0
[M+Na-2H]-	254.12749	162.3
[M]+	233.15227	158.8
[M]-	233.15337	158.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.