CID 69383561

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

Structural Information

Molecular Formula
C3H4BrN3
SMILES
CC1=NNN=C1Br
InChI
InChI=1S/C3H4BrN3/c1-2-3(4)6-7-5-2/h1H3,(H,5,6,7)
InChIKey
DYZZACNOVJTLJW-UHFFFAOYSA-N
Compound name
4-bromo-5-methyl-2H-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

160.95886 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.96614 121.4
[M+Na]+ 183.94808 135.3
[M-H]- 159.95158 123.4
[M+NH4]+ 178.99268 143.3
[M+K]+ 199.92202 125.0
[M+H-H2O]+ 143.95612 121.0
[M+HCOO]- 205.95706 141.2
[M+CH3COO]- 219.97271 171.5
[M+Na-2H]- 181.93353 130.3
[M]+ 160.95831 138.7
[M]- 160.95941 138.7
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