CID 135409773

Schembl6450307

Structural Information

Molecular Formula
C18H13N3O3
SMILES
COC1=CC(=C(C=C1)O)C2=NC(=NO2)C3=NC=CC4=CC=CC=C43
InChI
InChI=1S/C18H13N3O3/c1-23-12-6-7-15(22)14(10-12)18-20-17(21-24-18)16-13-5-3-2-4-11(13)8-9-19-16/h2-10,22H,1H3
InChIKey
RTHWOZZYERQTDO-UHFFFAOYSA-N
Compound name
2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-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]+ 320.10298 172.8
[M+Na]+ 342.08492 184.3
[M-H]- 318.08842 180.4
[M+NH4]+ 337.12952 183.7
[M+K]+ 358.05886 179.4
[M+H-H2O]+ 302.09296 162.4
[M+HCOO]- 364.09390 193.0
[M+CH3COO]- 378.10955 184.6
[M+Na-2H]- 340.07037 179.0
[M]+ 319.09515 177.5
[M]- 319.09625 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