CID 137944598

Sodium 5-bromo-4-cyclopropyl-4h-1,2,4-triazole-3-carboxylate

Structural Information

Molecular Formula
C6H6BrN3O2
SMILES
C1CC1N2C(=NN=C2Br)C(=O)O
InChI
InChI=1S/C6H6BrN3O2/c7-6-9-8-4(5(11)12)10(6)3-1-2-3/h3H,1-2H2,(H,11,12)
InChIKey
ACVZPMPXZOYZDV-UHFFFAOYSA-N
Compound name
5-bromo-4-cyclopropyl-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.96434 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.971616 145.7
[M+Na]+ 253.953558 160.7
[M-H]- 229.957064 151.4
[M+NH4]+ 248.998163 160.3
[M+K]+ 269.927498 148.3
[M+H-H2O]+ 213.961600 144.3
[M+HCOO]- 275.962541 164.5
[M+CH3COO]- 289.978191 186.6
[M+Na-2H]- 251.939006 150.8
[M]+ 230.96379142 165.8
[M]- 230.96488858 165.8
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.