CID 115027274

Sodium 2-[5-(oxan-4-yl)-4h-1,2,4-triazol-3-yl]acetate

Structural Information

Molecular Formula
C9H13N3O3
SMILES
C1COCCC1C2=NNC(=N2)CC(=O)O
InChI
InChI=1S/C9H13N3O3/c13-8(14)5-7-10-9(12-11-7)6-1-3-15-4-2-6/h6H,1-5H2,(H,13,14)(H,10,11,12)
InChIKey
YOJGFOOECQEENO-UHFFFAOYSA-N
Compound name
2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.09569 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.102966 146.3
[M+Na]+ 234.084908 151.7
[M-H]- 210.088414 146.3
[M+NH4]+ 229.129513 159.3
[M+K]+ 250.058848 150.1
[M+H-H2O]+ 194.092950 137.8
[M+HCOO]- 256.093891 160.6
[M+CH3COO]- 270.109541 178.6
[M+Na-2H]- 232.070356 149.0
[M]+ 211.09514142 141.8
[M]- 211.09623858 141.8
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.