CID 84700554

5-(4-bromophenyl)-1-methyl-1h-1,2,4-triazole

Structural Information

Molecular Formula
C9H8BrN3
SMILES
CN1C(=NC=N1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C9H8BrN3/c1-13-9(11-6-12-13)7-2-4-8(10)5-3-7/h2-6H,1H3
InChIKey
GBBXCWDUAWYDSI-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-1-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

236.99016 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.99744 140.6
[M+Na]+ 259.97938 154.4
[M-H]- 235.98288 146.9
[M+NH4]+ 255.02398 160.3
[M+K]+ 275.95332 143.3
[M+H-H2O]+ 219.98742 139.3
[M+HCOO]- 281.98836 161.4
[M+CH3COO]- 296.00401 156.1
[M+Na-2H]- 257.96483 148.5
[M]+ 236.98961 159.9
[M]- 236.99071 159.9
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