CID 100535

60560-11-4

Structural Information

Molecular Formula

C₁₁H₁₄ClN₅

SMILES

CC(C)(C)N=C(NC#N)NC1=C(N=CC=C1)Cl

InChI

InChI=1S/C11H14ClN5/c1-11(2,3)17-10(15-7-13)16-8-5-4-6-14-9(8)12/h4-6H,1-3H3,(H2,15,16,17)

InChIKey

NSHPBHKUFWVLSB-UHFFFAOYSA-N

Compound name

2-tert-butyl-1-(2-chloro-3-pyridinyl)-3-cyanoguanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 251.09378 Da
Monoisotopic Mass: 2.5
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]+	252.101056	164.1
[M+Na]+	274.082998	172.1
[M-H]-	250.086504	166.6
[M+NH4]+	269.127603	178.7
[M+K]+	290.056938	168.8
[M+H-H2O]+	234.091040	150.4
[M+HCOO]-	296.091981	180.4
[M+CH3COO]-	310.107631	211.4
[M+Na-2H]-	272.068446	169.2
[M]+	251.09323142	159.3
[M]-	251.09432858	159.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.