CID 45792399

{[1-(3-chlorophenyl)-1h-pyrazol-4-yl]methyl}(methyl)amine hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₂ClN₃

SMILES

CNCC1=CN(N=C1)C2=CC(=CC=C2)Cl

InChI

InChI=1S/C11H12ClN3/c1-13-6-9-7-14-15(8-9)11-4-2-3-10(12)5-11/h2-5,7-8,13H,6H2,1H3

InChIKey

JNHYNAWFDARSOO-UHFFFAOYSA-N

Compound name

1-[1-(3-chlorophenyl)pyrazol-4-yl]-N-methylmethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 221.07198 Da
Monoisotopic Mass: 1.9
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]+	222.079256	147.5
[M+Na]+	244.061198	157.0
[M-H]-	220.064704	151.7
[M+NH4]+	239.105803	165.6
[M+K]+	260.035138	151.8
[M+H-H2O]+	204.069240	139.4
[M+HCOO]-	266.070181	167.2
[M+CH3COO]-	280.085831	160.4
[M+Na-2H]-	242.046646	152.9
[M]+	221.07143142	149.2
[M]-	221.07252858	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.