CID 18737985

22354-81-0

Structural Information

Molecular Formula
C4H6BrN3O
SMILES
CN1C(=NN(C1=O)C)Br
InChI
InChI=1S/C4H6BrN3O/c1-7-3(5)6-8(2)4(7)9/h1-2H3
InChIKey
OZJQZJVHJNOTFG-UHFFFAOYSA-N
Compound name
5-bromo-2,4-dimethyl-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

190.96942 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.97670 125.4
[M+Na]+ 213.95864 141.2
[M-H]- 189.96214 129.3
[M+NH4]+ 209.00324 147.4
[M+K]+ 229.93258 131.3
[M+H-H2O]+ 173.96668 125.1
[M+HCOO]- 235.96762 146.6
[M+CH3COO]- 249.98327 180.0
[M+Na-2H]- 211.94409 133.1
[M]+ 190.96887 146.2
[M]- 190.96997 146.2
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