CID 1487791

860612-51-7

Structural Information

Molecular Formula

C₉H₈BrN₃O

SMILES

CC1=NNC(=O)N1C2=CC=C(C=C2)Br

InChI

InChI=1S/C9H8BrN3O/c1-6-11-12-9(14)13(6)8-4-2-7(10)3-5-8/h2-5H,1H3,(H,12,14)

InChIKey

XLXZEMLCFRJAED-UHFFFAOYSA-N

Compound name

4-(4-bromophenyl)-3-methyl-1H-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 252.98508 Da
Monoisotopic Mass: 1.6
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]+	253.99236	150.8
[M+Na]+	275.97430	155.2
[M+NH4]+	271.01890	154.4
[M+K]+	291.94824	156.6
[M-H]-	251.97780	150.8
[M+Na-2H]-	273.95975	154.6
[M]+	252.98453	150.1
[M]-	252.98563	150.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe