CID 6406968

5-bromo-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C3H2BrN3O2
SMILES
C1(=NNN=C1Br)C(=O)O
InChI
InChI=1S/C3H2BrN3O2/c4-2-1(3(8)9)5-7-6-2/h(H,8,9)(H,5,6,7)
InChIKey
GQELEICZNFTBLS-UHFFFAOYSA-N
Compound name
5-bromo-2H-triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

190.93304 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.94032 126.6
[M+Na]+ 213.92226 139.6
[M-H]- 189.92576 127.3
[M+NH4]+ 208.96686 146.3
[M+K]+ 229.89620 129.1
[M+H-H2O]+ 173.93030 126.0
[M+HCOO]- 235.93124 144.5
[M+CH3COO]- 249.94689 172.9
[M+Na-2H]- 211.90771 133.8
[M]+ 190.93249 143.4
[M]- 190.93359 143.4
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