CID 21766411

4-bromo-2-methyl-2h-1,2,3-triazole

Structural Information

Molecular Formula
C3H4BrN3
SMILES
CN1N=CC(=N1)Br
InChI
InChI=1S/C3H4BrN3/c1-7-5-2-3(4)6-7/h2H,1H3
InChIKey
OEFNDZLVSBSRMG-UHFFFAOYSA-N
Compound name
4-bromo-2-methyltriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

245
Patents

160.95886 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.966136 120.1
[M+Na]+ 183.948078 134.5
[M-H]- 159.951584 123.4
[M+NH4]+ 178.992683 142.7
[M+K]+ 199.922018 125.1
[M+H-H2O]+ 143.956120 119.6
[M+HCOO]- 205.957061 141.3
[M+CH3COO]- 219.972711 174.1
[M+Na-2H]- 181.933526 129.6
[M]+ 160.95831142 139.2
[M]- 160.95940858 139.2
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