CID 177546110

1,2,4 triazole-glucuronide

Structural Information

Molecular Formula
C8H12N3O6
SMILES
C1=[N+](C=NN1)C2C(C(C(C(O2)C(=O)O)O)O)O
InChI
InChI=1S/C8H11N3O6/c12-3-4(13)6(8(15)16)17-7(5(3)14)11-1-9-10-2-11/h1-7,12-14H,(H,15,16)/p+1
InChIKey
XRXUUQNIUJZJPS-UHFFFAOYSA-O
Compound name
3,4,5-trihydroxy-6-(1H-1,2,4-triazol-4-ium-4-yl)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

246.07262 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.079896 151.5
[M+Na]+ 269.061838 158.0
[M-H]- 245.065344 149.3
[M+NH4]+ 264.106443 161.3
[M+K]+ 285.035778 150.3
[M+H-H2O]+ 229.069880 147.0
[M+HCOO]- 291.070821 161.8
[M+CH3COO]- 305.086471 172.4
[M+Na-2H]- 267.047286 154.7
[M]+ 246.07207142 145.4
[M]- 246.07316858 145.4
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

No patent data available for this compound.