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]+ 231.97162 145.7
[M+Na]+ 253.95356 160.7
[M-H]- 229.95706 151.4
[M+NH4]+ 248.99816 160.3
[M+K]+ 269.92750 148.3
[M+H-H2O]+ 213.96160 144.3
[M+HCOO]- 275.96254 164.5
[M+CH3COO]- 289.97819 186.6
[M+Na-2H]- 251.93901 150.8
[M]+ 230.96379 165.8
[M]- 230.96489 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.