CID 63384639

3-chloro-5-ethyl-4-phenyl-4h-1,2,4-triazole

Structural Information

Molecular Formula

C₁₀H₁₀ClN₃

SMILES

CCC1=NN=C(N1C2=CC=CC=C2)Cl

InChI

InChI=1S/C10H10ClN3/c1-2-9-12-13-10(11)14(9)8-6-4-3-5-7-8/h3-7H,2H2,1H3

InChIKey

BBRKQCLEDKKQNV-UHFFFAOYSA-N

Compound name

3-chloro-5-ethyl-4-phenyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 207.05632 Da
Monoisotopic Mass: 2.9
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]+	208.063596	142.7
[M+Na]+	230.045538	153.6
[M-H]-	206.049044	145.6
[M+NH4]+	225.090143	160.4
[M+K]+	246.019478	148.7
[M+H-H2O]+	190.053580	134.1
[M+HCOO]-	252.054521	160.4
[M+CH3COO]-	266.070171	155.9
[M+Na-2H]-	228.030986	148.1
[M]+	207.05577142	145.2
[M]-	207.05686858	145.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.