CID 12374490

62230-51-7

Structural Information

Molecular Formula

C₁₁H₁₀ClN₃O₂

SMILES

CCOC(=O)C1=NC(=NN1)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C11H10ClN3O2/c1-2-17-11(16)10-13-9(14-15-10)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H,13,14,15)

InChIKey

HOHJXKLSCXTVQB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 251.04616 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]+	252.053436	152.6
[M+Na]+	274.035378	162.4
[M-H]-	250.038884	154.4
[M+NH4]+	269.079983	167.6
[M+K]+	290.009318	157.4
[M+H-H2O]+	234.043420	144.2
[M+HCOO]-	296.044361	168.1
[M+CH3COO]-	310.060011	188.0
[M+Na-2H]-	272.020826	156.0
[M]+	251.04561142	155.1
[M]-	251.04670858	155.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.