CID 143392

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

317
Patents

160.95886 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.96614 120.1
[M+Na]+ 183.94808 134.5
[M-H]- 159.95158 123.4
[M+NH4]+ 178.99268 142.7
[M+K]+ 199.92202 125.1
[M+H-H2O]+ 143.95612 119.6
[M+HCOO]- 205.95706 141.3
[M+CH3COO]- 219.97271 174.1
[M+Na-2H]- 181.93353 129.6
[M]+ 160.95831 139.2
[M]- 160.95941 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