CID 58204824

1282517-46-7

Structural Information

Molecular Formula

C₈H₁₂BrN₃O

SMILES

CC1=NN(C(=N1)C(=O)CBr)C(C)C

InChI

InChI=1S/C8H12BrN3O/c1-5(2)12-8(7(13)4-9)10-6(3)11-12/h5H,4H2,1-3H3

InChIKey

FXPJVOPFIMFLSV-UHFFFAOYSA-N

Compound name

2-bromo-1-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 245.01637 Da
Monoisotopic Mass: 1.9
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]+	246.02365	144.4
[M+Na]+	268.00559	157.2
[M-H]-	244.00909	147.6
[M+NH4]+	263.05019	163.9
[M+K]+	283.97953	147.1
[M+H-H2O]+	228.01363	143.3
[M+HCOO]-	290.01457	162.5
[M+CH3COO]-	304.03022	191.6
[M+Na-2H]-	265.99104	148.4
[M]+	245.01582	165.0
[M]-	245.01692	165.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe