CID 90275685

3-(3-bromo-4-methylphenyl)-1-methyl-1h-1,2,4-triazole

Structural Information

Molecular Formula

C₁₀H₁₀BrN₃

SMILES

CC1=C(C=C(C=C1)C2=NN(C=N2)C)Br

InChI

InChI=1S/C10H10BrN3/c1-7-3-4-8(5-9(7)11)10-12-6-14(2)13-10/h3-6H,1-2H3

InChIKey

WRWPFPJQDBKIGS-UHFFFAOYSA-N

Compound name

3-(3-bromo-4-methylphenyl)-1-methyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 251.00581 Da
Monoisotopic Mass: 2.7
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]+	252.013086	145.1
[M+Na]+	273.995028	159.3
[M-H]-	249.998534	151.5
[M+NH4]+	269.039633	164.5
[M+K]+	289.968968	147.9
[M+H-H2O]+	234.003070	143.7
[M+HCOO]-	296.004011	165.5
[M+CH3COO]-	310.019661	160.5
[M+Na-2H]-	271.980476	151.7
[M]+	251.00526142	165.0
[M]-	251.00635858	165.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe