CID 3050779

Brn 0406660

Structural Information

Molecular Formula

C₁₂H₁₇N₅

SMILES

CC(C)(C)NC(=NCC1=CN=CC=C1)NC#N

InChI

InChI=1S/C12H17N5/c1-12(2,3)17-11(16-9-13)15-8-10-5-4-6-14-7-10/h4-7H,8H2,1-3H3,(H2,15,16,17)

InChIKey

DDZJTAKSPRHFFE-UHFFFAOYSA-N

Compound name

1-tert-butyl-3-cyano-2-(pyridin-3-ylmethyl)guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 231.14839 Da
Monoisotopic Mass: 1.1
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]+	232.15567	161.3
[M+Na]+	254.13761	169.8
[M+NH4]+	249.18221	164.4
[M+K]+	270.11155	161.0
[M-H]-	230.14111	156.1
[M+Na-2H]-	252.12306	164.3
[M]+	231.14784	159.9
[M]-	231.14894	159.9

Literature stripe

literature stripe

Patent stripe

patents stripe