CID 5273055

Chembl78743

Structural Information

Molecular Formula
C19H23N3O4S
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)CS(=O)C)C)C3=NOC(=N3)C
InChI
InChI=1S/C19H23N3O4S/c1-12-8-15(19-20-14(3)25-22-19)9-13(2)18(12)24-7-5-6-17-10-16(21-26-17)11-27(4)23/h8-10H,5-7,11H2,1-4H3
InChIKey
GDSGWPRZZPCRRO-UHFFFAOYSA-N
Compound name
3-[3,5-dimethyl-4-[3-[3-(methylsulfinylmethyl)-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

389.14093 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.14821 191.8
[M+Na]+ 412.13015 203.3
[M-H]- 388.13365 201.3
[M+NH4]+ 407.17475 201.7
[M+K]+ 428.10409 201.0
[M+H-H2O]+ 372.13819 184.1
[M+HCOO]- 434.13913 208.6
[M+CH3COO]- 448.15478 218.5
[M+Na-2H]- 410.11560 188.4
[M]+ 389.14038 204.3
[M]- 389.14148 204.3
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

No patent data available for this compound.