CID 48886

Brn 0409080

Structural Information

Molecular Formula

C₁₃H₁₉N₅

SMILES

CC(C)(C)NC(=NCCC1=CC=CC=N1)NC#N

InChI

InChI=1S/C13H19N5/c1-13(2,3)18-12(17-10-14)16-9-7-11-6-4-5-8-15-11/h4-6,8H,7,9H2,1-3H3,(H2,16,17,18)

InChIKey

XHAQCRIDOWMWOD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 245.16405 Da
Monoisotopic Mass: 1.4
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]+	246.17133	163.6
[M+Na]+	268.15327	169.3
[M-H]-	244.15677	165.6
[M+NH4]+	263.19787	177.4
[M+K]+	284.12721	167.3
[M+H-H2O]+	228.16131	148.6
[M+HCOO]-	290.16225	183.5
[M+CH3COO]-	304.17790	212.4
[M+Na-2H]-	266.13872	169.2
[M]+	245.16350	157.4
[M]-	245.16460	157.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.