CID 461236

345631-81-4

Structural Information

Molecular Formula
C13H15N3O3S
SMILES
CC(C)(C)C(=O)OCSC1=NC(=NO1)C2=CN=CC=C2
InChI
InChI=1S/C13H15N3O3S/c1-13(2,3)11(17)18-8-20-12-15-10(16-19-12)9-5-4-6-14-7-9/h4-7H,8H2,1-3H3
InChIKey
MSCHCJJKSTWBGF-UHFFFAOYSA-N
Compound name
(3-pyridin-3-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

293.0834 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.09068 167.0
[M+Na]+ 316.07262 175.9
[M-H]- 292.07612 171.2
[M+NH4]+ 311.11722 179.6
[M+K]+ 332.04656 174.2
[M+H-H2O]+ 276.08066 159.0
[M+HCOO]- 338.08160 181.2
[M+CH3COO]- 352.09725 197.1
[M+Na-2H]- 314.05807 169.4
[M]+ 293.08285 173.4
[M]- 293.08395 173.4
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.