CID 5273062

Chembl79085

Structural Information

Molecular Formula
C17H17Cl2N3O4
SMILES
CC1=NC(=NO1)C2=CC(=C(C(=C2)Cl)OCCCC3=CC(=NO3)COC)Cl
InChI
InChI=1S/C17H17Cl2N3O4/c1-10-20-17(22-25-10)11-6-14(18)16(15(19)7-11)24-5-3-4-13-8-12(9-23-2)21-26-13/h6-8H,3-5,9H2,1-2H3
InChIKey
ISNHEFFXJUBHIF-UHFFFAOYSA-N
Compound name
3-[3,5-dichloro-4-[3-[3-(methoxymethyl)-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

3
Patents

397.0596 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.06688 189.4
[M+Na]+ 420.04882 201.4
[M-H]- 396.05232 197.0
[M+NH4]+ 415.09342 199.1
[M+K]+ 436.02276 197.8
[M+H-H2O]+ 380.05686 180.1
[M+HCOO]- 442.05780 201.4
[M+CH3COO]- 456.07345 200.6
[M+Na-2H]- 418.03427 189.0
[M]+ 397.05905 202.6
[M]- 397.06015 202.6
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.