CID 135429371

Schembl6454197

Structural Information

Molecular Formula
C18H13N3O2
SMILES
CC1=CC(=C(C=C1)O)C2=NC(=NO2)C3=NC=CC4=CC=CC=C43
InChI
InChI=1S/C18H13N3O2/c1-11-6-7-15(22)14(10-11)18-20-17(21-23-18)16-13-5-3-2-4-12(13)8-9-19-16/h2-10,22H,1H3
InChIKey
VXGVFQGRFRSNPI-UHFFFAOYSA-N
Compound name
2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)-4-methylphenol
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 170.1
[M+Na]+ 326.08999 181.9
[M-H]- 302.09349 177.6
[M+NH4]+ 321.13459 181.8
[M+K]+ 342.06393 176.2
[M+H-H2O]+ 286.09803 159.9
[M+HCOO]- 348.09897 190.1
[M+CH3COO]- 362.11462 182.0
[M+Na-2H]- 324.07544 176.2
[M]+ 303.10022 173.4
[M]- 303.10132 173.4
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