CID 2726203

Maybridge3_004922

Structural Information

Molecular Formula
C18H19N3OS
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NOC(=N2)CSC3=CC=CC=N3
InChI
InChI=1S/C18H19N3OS/c1-18(2,3)14-9-7-13(8-10-14)17-20-15(22-21-17)12-23-16-6-4-5-11-19-16/h4-11H,12H2,1-3H3
InChIKey
WFHLJHXPPLMNFP-UHFFFAOYSA-N
Compound name
3-(4-tert-butylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

325.12488 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.132156 177.5
[M+Na]+ 348.114098 187.2
[M-H]- 324.117604 184.8
[M+NH4]+ 343.158703 189.0
[M+K]+ 364.088038 182.5
[M+H-H2O]+ 308.122140 168.4
[M+HCOO]- 370.123081 192.0
[M+CH3COO]- 384.138731 188.5
[M+Na-2H]- 346.099546 179.8
[M]+ 325.12433142 182.1
[M]- 325.12542858 182.1
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.