CID 84777671

1-(4-bromo-1-methyl-1h-1,2,3-triazol-5-yl)ethan-1-one

Structural Information

Molecular Formula
C5H6BrN3O
SMILES
CC(=O)C1=C(N=NN1C)Br
InChI
InChI=1S/C5H6BrN3O/c1-3(10)4-5(6)7-8-9(4)2/h1-2H3
InChIKey
DQZIDPLRYQDMHC-UHFFFAOYSA-N
Compound name
1-(5-bromo-3-methyltriazol-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

202.96942 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.976696 130.5
[M+Na]+ 225.958638 144.7
[M-H]- 201.962144 134.0
[M+NH4]+ 221.003243 151.6
[M+K]+ 241.932578 135.0
[M+H-H2O]+ 185.966680 129.8
[M+HCOO]- 247.967621 150.5
[M+CH3COO]- 261.983271 182.5
[M+Na-2H]- 223.944086 137.1
[M]+ 202.96887142 150.6
[M]- 202.96996858 150.6
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.