CID 135429373

2-(3-isoquinolin-1-yl-[1,2,4]oxadiazol-5-yl)-benzene-1,4-diol

Structural Information

Molecular Formula
C17H11N3O3
SMILES
C1=CC=C2C(=C1)C=CN=C2C3=NOC(=N3)C4=C(C=CC(=C4)O)O
InChI
InChI=1S/C17H11N3O3/c21-11-5-6-14(22)13(9-11)17-19-16(20-23-17)15-12-4-2-1-3-10(12)7-8-18-15/h1-9,21-22H
InChIKey
LPWPWTGKYHBZRS-UHFFFAOYSA-N
Compound name
2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)benzene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

305.08005 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.08733 168.2
[M+Na]+ 328.06927 179.8
[M-H]- 304.07277 174.7
[M+NH4]+ 323.11387 179.0
[M+K]+ 344.04321 174.3
[M+H-H2O]+ 288.07731 158.4
[M+HCOO]- 350.07825 187.3
[M+CH3COO]- 364.09390 179.8
[M+Na-2H]- 326.05472 174.7
[M]+ 305.07950 170.9
[M]- 305.08060 170.9
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