CID 15956988

1-[5-(3-methoxy-phenyl)-[1,2,4]oxadiazol-3-yl]-isoquinoline

Structural Information

Molecular Formula
C18H13N3O2
SMILES
COC1=CC=CC(=C1)C2=NC(=NO2)C3=NC=CC4=CC=CC=C43
InChI
InChI=1S/C18H13N3O2/c1-22-14-7-4-6-13(11-14)18-20-17(21-23-18)16-15-8-3-2-5-12(15)9-10-19-16/h2-11H,1H3
InChIKey
CYKGJJXTTHNKMJ-UHFFFAOYSA-N
Compound name
3-isoquinolin-1-yl-5-(3-methoxyphenyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

303.10077 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.10805 169.2
[M+Na]+ 326.08999 180.5
[M-H]- 302.09349 177.5
[M+NH4]+ 321.13459 181.2
[M+K]+ 342.06393 175.6
[M+H-H2O]+ 286.09803 158.4
[M+HCOO]- 348.09897 190.6
[M+CH3COO]- 362.11462 181.4
[M+Na-2H]- 324.07544 176.4
[M]+ 303.10022 173.7
[M]- 303.10132 173.7
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

patents stripe