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

32
Patents

252.98508 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.992356 143.4
[M+Na]+ 275.974298 157.7
[M-H]- 251.977804 148.7
[M+NH4]+ 271.018903 161.9
[M+K]+ 291.948238 145.5
[M+H-H2O]+ 235.982340 142.3
[M+HCOO]- 297.983281 163.1
[M+CH3COO]- 311.998931 158.4
[M+Na-2H]- 273.959746 150.1
[M]+ 252.98453142 161.9
[M]- 252.98562858 161.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe