CID 135666592

Einecs 255-772-3

Structural Information

Molecular Formula
C22H18ClN3O4
SMILES
COCCCN1C(=O)C2=CC=CC3=C2C(=CC(=C3O)N=NC4=CC(=CC=C4)Cl)C1=O
InChI
InChI=1S/C22H18ClN3O4/c1-30-10-4-9-26-21(28)16-8-3-7-15-19(16)17(22(26)29)12-18(20(15)27)25-24-14-6-2-5-13(23)11-14/h2-3,5-8,11-12,27H,4,9-10H2,1H3
InChIKey
KTPCHCSTIGKKSD-UHFFFAOYSA-N
Compound name
5-[(3-chlorophenyl)diazenyl]-6-hydroxy-2-(3-methoxypropyl)benzo[de]isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

423.09857 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.10585 199.4
[M+Na]+ 446.08779 208.8
[M-H]- 422.09129 207.1
[M+NH4]+ 441.13239 211.5
[M+K]+ 462.06173 203.1
[M+H-H2O]+ 406.09583 189.3
[M+HCOO]- 468.09677 216.1
[M+CH3COO]- 482.11242 236.0
[M+Na-2H]- 444.07324 203.9
[M]+ 423.09802 207.0
[M]- 423.09912 207.0
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.