CID 102332589

5-tert-butyl-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-one

Structural Information

Molecular Formula
C11H17N3O2
SMILES
CC(C)(C)C1(CCC(=O)O1)CN2C=NC=N2
InChI
InChI=1S/C11H17N3O2/c1-10(2,3)11(5-4-9(15)16-11)6-14-8-12-7-13-14/h7-8H,4-6H2,1-3H3
InChIKey
DVLMVKDOFMLUEE-UHFFFAOYSA-N
Compound name
5-tert-butyl-5-(1,2,4-triazol-1-ylmethyl)oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

223.13208 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.139356 149.3
[M+Na]+ 246.121298 157.4
[M-H]- 222.124804 152.9
[M+NH4]+ 241.165903 167.7
[M+K]+ 262.095238 157.3
[M+H-H2O]+ 206.129340 142.4
[M+HCOO]- 268.130281 167.5
[M+CH3COO]- 282.145931 185.8
[M+Na-2H]- 244.106746 153.7
[M]+ 223.13153142 150.4
[M]- 223.13262858 150.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.