CID 135666594

Einecs 255-774-4

Structural Information

Molecular Formula
C22H18N4O6
SMILES
COCCCN1C(=O)C2=CC=CC3=C2C(=CC(=C3O)N=NC4=CC=C(C=C4)[N+](=O)[O-])C1=O
InChI
InChI=1S/C22H18N4O6/c1-32-11-3-10-25-21(28)16-5-2-4-15-19(16)17(22(25)29)12-18(20(15)27)24-23-13-6-8-14(9-7-13)26(30)31/h2,4-9,12,27H,3,10-11H2,1H3
InChIKey
FMSAPXJGDRQBQW-UHFFFAOYSA-N
Compound name
6-hydroxy-2-(3-methoxypropyl)-5-[(4-nitrophenyl)diazenyl]benzo[de]isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.12262 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.12990 198.9
[M+Na]+ 457.11184 204.3
[M-H]- 433.11534 206.3
[M+NH4]+ 452.15644 207.8
[M+K]+ 473.08578 196.8
[M+H-H2O]+ 417.11988 191.8
[M+HCOO]- 479.12082 220.5
[M+CH3COO]- 493.13647 233.8
[M+Na-2H]- 455.09729 206.6
[M]+ 434.12207 202.3
[M]- 434.12317 202.3
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.