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]+ 212.10297 146.9
[M+Na]+ 234.08491 156.3
[M+NH4]+ 229.12951 152.4
[M+K]+ 250.05885 154.9
[M-H]- 210.08841 147.4
[M+Na-2H]- 232.07036 150.1
[M]+ 211.09514 147.9
[M]- 211.09624 147.9
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.