CID 140121

16681-72-4

Structural Information

Molecular Formula
C3H4BrN3
SMILES
CN1C(=NC=N1)Br
InChI
InChI=1S/C3H4BrN3/c1-7-3(4)5-2-6-7/h2H,1H3
InChIKey
ZYLIOXAULQKGII-UHFFFAOYSA-N
Compound name
5-bromo-1-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

235
Patents

160.95886 Da
Monoisotopic Mass

1.0
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

No literature data available for this compound.

Patent stripe

patents stripe