CID 15956998

Schembl7046983

Structural Information

Molecular Formula
C17H9ClN4O3
SMILES
C1=CC=C2C(=C1)C=CN=C2C3=NOC(=N3)C4=C(C=C(C=C4)[N+](=O)[O-])Cl
InChI
InChI=1S/C17H9ClN4O3/c18-14-9-11(22(23)24)5-6-13(14)17-20-16(21-25-17)15-12-4-2-1-3-10(12)7-8-19-15/h1-9H
InChIKey
QHMSKAJJTPFVGV-UHFFFAOYSA-N
Compound name
5-(2-chloro-4-nitrophenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

352.03632 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.04360 178.6
[M+Na]+ 375.02554 188.7
[M-H]- 351.02904 186.8
[M+NH4]+ 370.07014 188.2
[M+K]+ 390.99948 179.1
[M+H-H2O]+ 335.03358 172.2
[M+HCOO]- 397.03452 196.0
[M+CH3COO]- 411.05017 204.8
[M+Na-2H]- 373.01099 187.0
[M]+ 352.03577 182.4
[M]- 352.03687 182.4
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