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

38
Patents

190.93304 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.940316 126.6
[M+Na]+ 213.922258 139.6
[M-H]- 189.925764 127.3
[M+NH4]+ 208.966863 146.3
[M+K]+ 229.896198 129.1
[M+H-H2O]+ 173.930300 126.0
[M+HCOO]- 235.931241 144.5
[M+CH3COO]- 249.946891 172.9
[M+Na-2H]- 211.907706 133.8
[M]+ 190.93249142 143.4
[M]- 190.93358858 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