CID 124338938

2060044-01-9

Structural Information

Molecular Formula
C9H13N3O4
SMILES
CC(C)(C)OC(=O)CN1C=C(N=N1)C(=O)O
InChI
InChI=1S/C9H13N3O4/c1-9(2,3)16-7(13)5-12-4-6(8(14)15)10-11-12/h4H,5H2,1-3H3,(H,14,15)
InChIKey
IDSLWWYZOCVGHA-UHFFFAOYSA-N
Compound name
1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

227.0906 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.097876 149.5
[M+Na]+ 250.079818 157.5
[M-H]- 226.083324 148.3
[M+NH4]+ 245.124423 164.7
[M+K]+ 266.053758 157.1
[M+H-H2O]+ 210.087860 142.5
[M+HCOO]- 272.088801 167.0
[M+CH3COO]- 286.104451 185.3
[M+Na-2H]- 248.065266 152.7
[M]+ 227.09005142 152.5
[M]- 227.09114858 152.5
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