CID 63382333

Ethyl 5-(4-chlorophenyl)-1-methyl-1h-1,2,4-triazole-3-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₂ClN₃O₂

SMILES

CCOC(=O)C1=NN(C(=N1)C2=CC=C(C=C2)Cl)C

InChI

InChI=1S/C12H12ClN3O2/c1-3-18-12(17)10-14-11(16(2)15-10)8-4-6-9(13)7-5-8/h4-7H,3H2,1-2H3

InChIKey

CTSMEIPDMDXVPP-UHFFFAOYSA-N

Compound name

ethyl 5-(4-chlorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 265.0618 Da
Monoisotopic Mass: 2.8
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]+	266.069076	156.7
[M+Na]+	288.051018	167.4
[M-H]-	264.054524	160.0
[M+NH4]+	283.095623	172.1
[M+K]+	304.024958	163.0
[M+H-H2O]+	248.059060	148.1
[M+HCOO]-	310.060001	173.4
[M+CH3COO]-	324.075651	194.7
[M+Na-2H]-	286.036466	159.3
[M]+	265.06125142	161.8
[M]-	265.06234858	161.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.