CID 3050761

Brn 0424502

Structural Information

Molecular Formula

C₁₆H₁₇N₅

SMILES

CC(C)(C1=CC=CC=C1)N=C(NC#N)NC2=CC=NC=C2

InChI

InChI=1S/C16H17N5/c1-16(2,13-6-4-3-5-7-13)21-15(19-12-17)20-14-8-10-18-11-9-14/h3-11H,1-2H3,(H2,18,19,20,21)

InChIKey

ZGSOPNJKMFFMHY-UHFFFAOYSA-N

Compound name

1-cyano-2-(2-phenylpropan-2-yl)-3-pyridin-4-ylguanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 279.1484 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]+	280.155676	173.7
[M+Na]+	302.137618	179.7
[M-H]-	278.141124	177.7
[M+NH4]+	297.182223	185.5
[M+K]+	318.111558	175.2
[M+H-H2O]+	262.145660	157.6
[M+HCOO]-	324.146601	193.7
[M+CH3COO]-	338.162251	217.2
[M+Na-2H]-	300.123066	180.0
[M]+	279.14785142	166.0
[M]-	279.14894858	166.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.