CID 391660

Nsc691202

Structural Information

Molecular Formula
C24H21N3O4
SMILES
COC1=CC=CC(=C1)CCN2C(=C(C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4)N
InChI
InChI=1S/C24H21N3O4/c1-31-19-9-5-6-16(14-19)12-13-26-23(25)22(17-7-3-2-4-8-17)20-11-10-18(27(29)30)15-21(20)24(26)28/h2-11,14-15H,12-13,25H2,1H3
InChIKey
GOBFVUPFALHYGS-UHFFFAOYSA-N
Compound name
3-amino-2-[2-(3-methoxyphenyl)ethyl]-7-nitro-4-phenylisoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.1532 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.16048 200.7
[M+Na]+ 438.14242 207.0
[M-H]- 414.14592 209.7
[M+NH4]+ 433.18702 208.6
[M+K]+ 454.11636 196.8
[M+H-H2O]+ 398.15046 193.1
[M+HCOO]- 460.15140 222.3
[M+CH3COO]- 474.16705 224.7
[M+Na-2H]- 436.12787 205.7
[M]+ 415.15265 200.7
[M]- 415.15375 200.7
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.