CID 15956990

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

Structural Information

Molecular Formula
C21H13N3O
SMILES
C1=CC=C2C(=C1)C=CC=C2C3=NC(=NO3)C4=NC=CC5=CC=CC=C54
InChI
InChI=1S/C21H13N3O/c1-3-9-16-14(6-1)8-5-11-18(16)21-23-20(24-25-21)19-17-10-4-2-7-15(17)12-13-22-19/h1-13H
InChIKey
UDANNHFRWQDCNA-UHFFFAOYSA-N
Compound name
3-isoquinolin-1-yl-5-naphthalen-1-yl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

323.10587 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.11315 175.5
[M+Na]+ 346.09509 186.9
[M-H]- 322.09859 184.4
[M+NH4]+ 341.13969 187.3
[M+K]+ 362.06903 180.0
[M+H-H2O]+ 306.10313 164.0
[M+HCOO]- 368.10407 195.2
[M+CH3COO]- 382.11972 187.0
[M+Na-2H]- 344.08054 183.5
[M]+ 323.10532 178.1
[M]- 323.10642 178.1
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