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

literature stripe

Patent stripe

patents stripe