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

6
Patents

227.0906 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.09788 149.5
[M+Na]+ 250.07982 157.5
[M-H]- 226.08332 148.3
[M+NH4]+ 245.12442 164.7
[M+K]+ 266.05376 157.1
[M+H-H2O]+ 210.08786 142.5
[M+HCOO]- 272.08880 167.0
[M+CH3COO]- 286.10445 185.3
[M+Na-2H]- 248.06527 152.7
[M]+ 227.09005 152.5
[M]- 227.09115 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