CID 107410317

1690861-25-6

Structural Information

Molecular Formula
C8H13N3O3
SMILES
CC(C)(C)C(C(=O)O)N1C=NNC1=O
InChI
InChI=1S/C8H13N3O3/c1-8(2,3)5(6(12)13)11-4-9-10-7(11)14/h4-5H,1-3H3,(H,10,14)(H,12,13)
InChIKey
YIXXYKFUVGFYOM-UHFFFAOYSA-N
Compound name
3,3-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.09569 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.10297 143.6
[M+Na]+ 222.08491 151.7
[M-H]- 198.08841 141.2
[M+NH4]+ 217.12951 159.3
[M+K]+ 238.05885 150.0
[M+H-H2O]+ 182.09295 137.1
[M+HCOO]- 244.09389 159.7
[M+CH3COO]- 258.10954 178.5
[M+Na-2H]- 220.07036 146.6
[M]+ 199.09514 143.0
[M]- 199.09624 143.0
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.