CID 11440540

Schembl12167951

Structural Information

Molecular Formula
C22H15N3O4
SMILES
C1=CC2=C(C=CN=C2)C(=C1)OC3=CC=C(C=C3)NC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H15N3O4/c26-22(15-4-8-18(9-5-15)25(27)28)24-17-6-10-19(11-7-17)29-21-3-1-2-16-14-23-13-12-20(16)21/h1-14H,(H,24,26)
InChIKey
LDYDJTXIRUSIEH-UHFFFAOYSA-N
Compound name
N-(4-isoquinolin-5-yloxyphenyl)-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

385.10626 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.11354 187.5
[M+Na]+ 408.09548 191.8
[M-H]- 384.09898 196.3
[M+NH4]+ 403.14008 195.9
[M+K]+ 424.06942 182.7
[M+H-H2O]+ 368.10352 180.1
[M+HCOO]- 430.10446 209.6
[M+CH3COO]- 444.12011 215.8
[M+Na-2H]- 406.08093 195.8
[M]+ 385.10571 185.9
[M]- 385.10681 185.9
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