CID 5273054

Chembl81779

Structural Information

Molecular Formula
C19H23N3O3S
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)CSC)C)C3=NOC(=N3)C
InChI
InChI=1S/C19H23N3O3S/c1-12-8-15(19-20-14(3)24-22-19)9-13(2)18(12)23-7-5-6-17-10-16(11-26-4)21-25-17/h8-10H,5-7,11H2,1-4H3
InChIKey
JCSNXBHAUDLYMC-UHFFFAOYSA-N
Compound name
3-[3,5-dimethyl-4-[3-[3-(methylsulfanylmethyl)-1,2-oxazol-5-yl]propoxy]phenyl]-5-methyl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.14603 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.15331 188.6
[M+Na]+ 396.13525 200.6
[M-H]- 372.13875 197.9
[M+NH4]+ 391.17985 199.5
[M+K]+ 412.10919 197.7
[M+H-H2O]+ 356.14329 180.8
[M+HCOO]- 418.14423 206.1
[M+CH3COO]- 432.15988 200.6
[M+Na-2H]- 394.12070 186.0
[M]+ 373.14548 201.0
[M]- 373.14658 201.0
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.