CID 80092047

3-(3-chloro-5-cyclopropyl-4h-1,2,4-triazol-4-yl)-2,6-dimethylpyridine

Structural Information

Molecular Formula

C₁₂H₁₃ClN₄

SMILES

CC1=NC(=C(C=C1)N2C(=NN=C2Cl)C3CC3)C

InChI

InChI=1S/C12H13ClN4/c1-7-3-6-10(8(2)14-7)17-11(9-4-5-9)15-16-12(17)13/h3,6,9H,4-5H2,1-2H3

InChIKey

ZCSRNZHDDLYPEF-UHFFFAOYSA-N

Compound name

3-(3-chloro-5-cyclopropyl-1,2,4-triazol-4-yl)-2,6-dimethylpyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 248.08287 Da
Monoisotopic Mass: 2.4
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]+	249.090146	163.2
[M+Na]+	271.072088	176.4
[M-H]-	247.075594	168.4
[M+NH4]+	266.116693	173.3
[M+K]+	287.046028	169.1
[M+H-H2O]+	231.080130	153.3
[M+HCOO]-	293.081071	179.3
[M+CH3COO]-	307.096721	174.7
[M+Na-2H]-	269.057536	165.1
[M]+	248.08232142	167.9
[M]-	248.08341858	167.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.