CID 467058

345631-82-5

Structural Information

Molecular Formula
C12H14N4O3S
SMILES
CC(C)(C)C(=O)OCSC1=NC(=NO1)C2=NC=CN=C2
InChI
InChI=1S/C12H14N4O3S/c1-12(2,3)10(17)18-7-20-11-15-9(16-19-11)8-6-13-4-5-14-8/h4-6H,7H2,1-3H3
InChIKey
ANTVJLSKQRLCBE-UHFFFAOYSA-N
Compound name
(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)sulfanylmethyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.07867 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.08595 166.7
[M+Na]+ 317.06789 176.1
[M-H]- 293.07139 169.7
[M+NH4]+ 312.11249 177.9
[M+K]+ 333.04183 174.3
[M+H-H2O]+ 277.07593 158.2
[M+HCOO]- 339.07687 179.9
[M+CH3COO]- 353.09252 197.0
[M+Na-2H]- 315.05334 169.4
[M]+ 294.07812 173.2
[M]- 294.07922 173.2
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.