CID 135429382

2-(3-isoquinolin-1-yl-[1,2,4]oxadiazol-5-yl)-6-methoxy-phenol

Structural Information

Molecular Formula
C18H13N3O3
SMILES
COC1=CC=CC(=C1O)C2=NC(=NO2)C3=NC=CC4=CC=CC=C43
InChI
InChI=1S/C18H13N3O3/c1-23-14-8-4-7-13(16(14)22)18-20-17(21-24-18)15-12-6-3-2-5-11(12)9-10-19-15/h2-10,22H,1H3
InChIKey
JBMCYGYDIDXPCM-UHFFFAOYSA-N
Compound name
2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-6-methoxyphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

319.0957 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.102976 172.8
[M+Na]+ 342.084918 184.3
[M-H]- 318.088424 180.4
[M+NH4]+ 337.129523 183.7
[M+K]+ 358.058858 179.4
[M+H-H2O]+ 302.092960 162.4
[M+HCOO]- 364.093901 193.0
[M+CH3COO]- 378.109551 184.6
[M+Na-2H]- 340.070366 179.0
[M]+ 319.09515142 177.5
[M]- 319.09624858 177.5
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