CID 391661

Nsc691203

Structural Information

Molecular Formula
C24H19Cl2N3O4
SMILES
COC1=CC=CC(=C1)CCN2C(=C(C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])C4=CC(=CC(=C4)Cl)Cl)N
InChI
InChI=1S/C24H19Cl2N3O4/c1-33-19-4-2-3-14(9-19)7-8-28-23(27)22(15-10-16(25)12-17(26)11-15)20-6-5-18(29(31)32)13-21(20)24(28)30/h2-6,9-13H,7-8,27H2,1H3
InChIKey
OVJCLVWMKFHIHM-UHFFFAOYSA-N
Compound name
3-amino-4-(3,5-dichlorophenyl)-2-[2-(3-methoxyphenyl)ethyl]-7-nitroisoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.07526 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.08254 216.0
[M+Na]+ 506.06448 224.4
[M-H]- 482.06798 224.0
[M+NH4]+ 501.10908 223.0
[M+K]+ 522.03842 213.1
[M+H-H2O]+ 466.07252 210.2
[M+HCOO]- 528.07346 227.9
[M+CH3COO]- 542.08911 234.2
[M+Na-2H]- 504.04993 217.9
[M]+ 483.07471 221.1
[M]- 483.07581 221.1
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

No patent data available for this compound.