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]+ 224.13936 149.3
[M+Na]+ 246.12130 157.4
[M-H]- 222.12480 152.9
[M+NH4]+ 241.16590 167.7
[M+K]+ 262.09524 157.3
[M+H-H2O]+ 206.12934 142.4
[M+HCOO]- 268.13028 167.5
[M+CH3COO]- 282.14593 185.8
[M+Na-2H]- 244.10675 153.7
[M]+ 223.13153 150.4
[M]- 223.13263 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.