CID 82486930

3-[2-(3-bromophenyl)ethyl]-4-methyl-4h-1,2,4-triazole

Structural Information

Molecular Formula

C₁₁H₁₂BrN₃

SMILES

CN1C=NN=C1CCC2=CC(=CC=C2)Br

InChI

InChI=1S/C11H12BrN3/c1-15-8-13-14-11(15)6-5-9-3-2-4-10(12)7-9/h2-4,7-8H,5-6H2,1H3

InChIKey

ZHTXTHKVSCVJOK-UHFFFAOYSA-N

Compound name

3-[2-(3-bromophenyl)ethyl]-4-methyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 265.02145 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]+	266.028726	149.7
[M+Na]+	288.010668	162.7
[M-H]-	264.014174	155.6
[M+NH4]+	283.055273	168.3
[M+K]+	303.984608	151.1
[M+H-H2O]+	248.018710	147.9
[M+HCOO]-	310.019651	169.8
[M+CH3COO]-	324.035301	164.4
[M+Na-2H]-	285.996116	156.5
[M]+	265.02090142	169.6
[M]-	265.02199858	169.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe