CID 48885

67026-87-3

Structural Information

Molecular Formula

C₁₂H₁₇N₅

SMILES

CC(C)(C)NC(=NCC1=CC=CC=N1)NC#N

InChI

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

InChIKey

DNGVGYXCGZEIMB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
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]+	232.155666	159.8
[M+Na]+	254.137608	165.9
[M-H]-	230.141114	162.0
[M+NH4]+	249.182213	174.1
[M+K]+	270.111548	164.1
[M+H-H2O]+	214.145650	145.0
[M+HCOO]-	276.146591	179.9
[M+CH3COO]-	290.162241	209.7
[M+Na-2H]-	252.123056	165.9
[M]+	231.14784142	153.2
[M]-	231.14893858	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe