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

literature stripe

Patent stripe

patents stripe