CID 130118663

3-bromo-1-(methoxymethyl)-5-methyl-1h-1,2,4-triazole

Structural Information

Molecular Formula
C5H8BrN3O
SMILES
CC1=NC(=NN1COC)Br
InChI
InChI=1S/C5H8BrN3O/c1-4-7-5(6)8-9(4)3-10-2/h3H2,1-2H3
InChIKey
BKSPIUCPBLPDOT-UHFFFAOYSA-N
Compound name
3-bromo-1-(methoxymethyl)-5-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.98508 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.992356 131.4
[M+Na]+ 227.974298 145.7
[M-H]- 203.977804 134.7
[M+NH4]+ 223.018903 152.6
[M+K]+ 243.948238 136.2
[M+H-H2O]+ 187.982340 130.6
[M+HCOO]- 249.983281 152.2
[M+CH3COO]- 263.998931 182.5
[M+Na-2H]- 225.959746 139.2
[M]+ 204.98453142 152.8
[M]- 204.98562858 152.8
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

No patent data available for this compound.