CID 392507

Nsc693024

Structural Information

Molecular Formula
C23H17N3O6
SMILES
COC1=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/C23H17N3O6/c1-32-17-8-5-13(6-9-17)20-18-10-7-16(26(30)31)12-19(18)22(27)25(21(20)24)15-4-2-3-14(11-15)23(28)29/h2-12H,24H2,1H3,(H,28,29)
InChIKey
KRUIPIICEHGIGJ-UHFFFAOYSA-N
Compound name
3-[3-amino-4-(4-methoxyphenyl)-7-nitro-1-oxoisoquinolin-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.11172 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.11900 199.9
[M+Na]+ 454.10094 206.2
[M-H]- 430.10444 208.1
[M+NH4]+ 449.14554 206.1
[M+K]+ 470.07488 197.4
[M+H-H2O]+ 414.10898 192.8
[M+HCOO]- 476.10992 219.7
[M+CH3COO]- 490.12557 225.3
[M+Na-2H]- 452.08639 204.0
[M]+ 431.11117 199.6
[M]- 431.11227 199.6
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.