CID 3050773

Brn 0702743

Structural Information

Molecular Formula

C₁₇H₂₁ClN₆

SMILES

CCC(C)(C)N=C(NC#N)NC1=CC(=NN1C)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C17H21ClN6/c1-5-17(2,3)22-16(20-11-19)21-15-10-14(23-24(15)4)12-6-8-13(18)9-7-12/h6-10H,5H2,1-4H3,(H2,20,21,22)

InChIKey

XHXFUZRFQYGDOZ-UHFFFAOYSA-N

Compound name

1-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-cyano-2-(2-methylbutan-2-yl)guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 344.1516 Da
Monoisotopic Mass: 4.1
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]+	345.158876	190.0
[M+Na]+	367.140818	198.1
[M-H]-	343.144324	193.4
[M+NH4]+	362.185423	201.3
[M+K]+	383.114758	192.4
[M+H-H2O]+	327.148860	173.7
[M+HCOO]-	389.149801	204.8
[M+CH3COO]-	403.165451	228.5
[M+Na-2H]-	365.126266	191.2
[M]+	344.15105142	186.5
[M]-	344.15214858	186.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.