CID 392506

Nsc693023

Structural Information

Molecular Formula
C22H15N3O5
SMILES
C1=CC=C(C=C1)C2=C(N(C(=O)C3=C2C=CC(=C3)[N+](=O)[O-])C4=CC=CC(=C4)C(=O)O)N
InChI
InChI=1S/C22H15N3O5/c23-20-19(13-5-2-1-3-6-13)17-10-9-16(25(29)30)12-18(17)21(26)24(20)15-8-4-7-14(11-15)22(27)28/h1-12H,23H2,(H,27,28)
InChIKey
ITUFEOCGTCCKPM-UHFFFAOYSA-N
Compound name
3-(3-amino-7-nitro-1-oxo-4-phenylisoquinolin-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.10117 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.10845 191.8
[M+Na]+ 424.09039 198.2
[M-H]- 400.09389 200.0
[M+NH4]+ 419.13499 199.3
[M+K]+ 440.06433 188.6
[M+H-H2O]+ 384.09843 185.2
[M+HCOO]- 446.09937 212.1
[M+CH3COO]- 460.11502 218.8
[M+Na-2H]- 422.07584 196.9
[M]+ 401.10062 189.7
[M]- 401.10172 189.7
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.