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]+ 247.07990 151.5
[M+Na]+ 269.06184 158.0
[M-H]- 245.06534 149.3
[M+NH4]+ 264.10644 161.3
[M+K]+ 285.03578 150.3
[M+H-H2O]+ 229.06988 147.0
[M+HCOO]- 291.07082 161.8
[M+CH3COO]- 305.08647 172.4
[M+Na-2H]- 267.04729 154.7
[M]+ 246.07207 145.4
[M]- 246.07317 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.