CID 135429458

Schembl6449872

Structural Information

Molecular Formula
C15H13N3O2S
SMILES
CC1=C(N=CC=C1)C2=NOC(=N2)C3=C(C=CC(=C3)SC)O
InChI
InChI=1S/C15H13N3O2S/c1-9-4-3-7-16-13(9)14-17-15(20-18-14)11-8-10(21-2)5-6-12(11)19/h3-8,19H,1-2H3
InChIKey
RCRMJXSCIIDOFL-UHFFFAOYSA-N
Compound name
2-[3-(3-methylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylsulfanylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

299.07285 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.08013 167.0
[M+Na]+ 322.06207 178.6
[M-H]- 298.06557 173.9
[M+NH4]+ 317.10667 179.1
[M+K]+ 338.03601 173.7
[M+H-H2O]+ 282.07011 158.5
[M+HCOO]- 344.07105 182.7
[M+CH3COO]- 358.08670 179.0
[M+Na-2H]- 320.04752 168.2
[M]+ 299.07230 171.6
[M]- 299.07340 171.6
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

patents stripe