CID 43166757

3-(4-bromophenyl)-5-methyl-1h-1,2,4-triazole

Structural Information

Molecular Formula
C9H8BrN3
SMILES
CC1=NC(=NN1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C9H8BrN3/c1-6-11-9(13-12-6)7-2-4-8(10)5-3-7/h2-5H,1H3,(H,11,12,13)
InChIKey
OWYRSIQJIFJFIV-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-5-methyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

236.99016 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.99744 141.6
[M+Na]+ 259.97938 154.9
[M-H]- 235.98288 146.5
[M+NH4]+ 255.02398 160.6
[M+K]+ 275.95332 142.9
[M+H-H2O]+ 219.98742 140.4
[M+HCOO]- 281.98836 160.9
[M+CH3COO]- 296.00401 156.4
[M+Na-2H]- 257.96483 149.0
[M]+ 236.98961 159.1
[M]- 236.99071 159.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe