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]+ 253.99236 143.4
[M+Na]+ 275.97430 157.7
[M-H]- 251.97780 148.7
[M+NH4]+ 271.01890 161.9
[M+K]+ 291.94824 145.5
[M+H-H2O]+ 235.98234 142.3
[M+HCOO]- 297.98328 163.1
[M+CH3COO]- 311.99893 158.4
[M+Na-2H]- 273.95975 150.1
[M]+ 252.98453 161.9
[M]- 252.98563 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