CID 135635635

3-bromo-1h-1,2,4-triazol-5-ol

Structural Information

Molecular Formula
C2H2BrN3O
SMILES
C1(=O)NC(=NN1)Br
InChI
InChI=1S/C2H2BrN3O/c3-1-4-2(7)6-5-1/h(H2,4,5,6,7)
InChIKey
XHRDIOPKANMTOK-UHFFFAOYSA-N
Compound name
3-bromo-1,4-dihydro-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

162.93813 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.94541 119.7
[M+Na]+ 185.92735 133.6
[M-H]- 161.93085 120.5
[M+NH4]+ 180.97195 140.7
[M+K]+ 201.90129 122.5
[M+H-H2O]+ 145.93539 119.5
[M+HCOO]- 207.93633 138.7
[M+CH3COO]- 221.95198 167.4
[M+Na-2H]- 183.91280 128.6
[M]+ 162.93758 135.5
[M]- 162.93868 135.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe