CID 5273045

Chembl82031

Structural Information

Molecular Formula
C17H19N3O3S
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NC(=S)ON3
InChI
InChI=1S/C17H19N3O3S/c1-10-7-13(16-18-17(24)23-20-16)8-11(2)15(10)21-6-4-5-14-9-12(3)19-22-14/h7-9H,4-6H2,1-3H3,(H,18,20,24)
InChIKey
LUBFQCKESKBJRU-UHFFFAOYSA-N
Compound name
3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-2H-1,2,4-oxadiazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

345.11472 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.12200 180.0
[M+Na]+ 368.10394 192.8
[M-H]- 344.10744 188.4
[M+NH4]+ 363.14854 191.3
[M+K]+ 384.07788 188.8
[M+H-H2O]+ 328.11198 172.9
[M+HCOO]- 390.11292 196.8
[M+CH3COO]- 404.12857 192.2
[M+Na-2H]- 366.08939 177.9
[M]+ 345.11417 189.3
[M]- 345.11527 189.3
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.