CID 25530

Disperse blue 60

Structural Information

Molecular Formula
C20H17N3O5
SMILES
COCCCN1C(=O)C2=C(C3=C(C(=C2C1=O)N)C(=O)C4=CC=CC=C4C3=O)N
InChI
InChI=1S/C20H17N3O5/c1-28-8-4-7-23-19(26)13-14(20(23)27)16(22)12-11(15(13)21)17(24)9-5-2-3-6-10(9)18(12)25/h2-3,5-6H,4,7-8,21-22H2,1H3
InChIKey
WBCXRDHKXHADQF-UHFFFAOYSA-N
Compound name
4,11-diamino-2-(3-methoxypropyl)naphtho[2,3-f]isoindole-1,3,5,10-tetrone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

903
Patents

379.11682 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.12410 187.9
[M+Na]+ 402.10604 202.8
[M+NH4]+ 397.15064 193.7
[M+K]+ 418.07998 197.9
[M-H]- 378.10954 190.5
[M+Na-2H]- 400.09149 190.9
[M]+ 379.11627 190.6
[M]- 379.11737 190.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe