CID 135429374

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

Structural Information

Molecular Formula
C17H10ClN3O2
SMILES
C1=CC=C2C(=C1)C=CN=C2C3=NOC(=N3)C4=C(C=CC(=C4)Cl)O
InChI
InChI=1S/C17H10ClN3O2/c18-11-5-6-14(22)13(9-11)17-20-16(21-23-17)15-12-4-2-1-3-10(12)7-8-19-15/h1-9,22H
InChIKey
DXATUWCREVGLKA-UHFFFAOYSA-N
Compound name
4-chloro-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

323.04614 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.05342 172.0
[M+Na]+ 346.03536 184.8
[M-H]- 322.03886 179.2
[M+NH4]+ 341.07996 183.7
[M+K]+ 362.00930 178.1
[M+H-H2O]+ 306.04340 162.0
[M+HCOO]- 368.04434 187.5
[M+CH3COO]- 382.05999 183.9
[M+Na-2H]- 344.02081 178.0
[M]+ 323.04559 177.2
[M]- 323.04669 177.2
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