CID 79014882

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

Structural Information

Molecular Formula
C9H8BrN3
SMILES
CN1C=NN=C1C2=CC=C(C=C2)Br
InChI
InChI=1S/C9H8BrN3/c1-13-6-11-12-9(13)7-2-4-8(10)5-3-7/h2-6H,1H3
InChIKey
KXFOSWNDIGHBCX-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-4-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

236.99016 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.99744 147.1
[M+Na]+ 259.97938 152.1
[M+NH4]+ 255.02398 151.8
[M+K]+ 275.95332 152.7
[M-H]- 235.98288 148.1
[M+Na-2H]- 257.96483 152.3
[M]+ 236.98961 147.0
[M]- 236.99071 147.0
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