CID 118617

Disperse red 91

Structural Information

Molecular Formula
C20H21NO5
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)OCCCCCCO)N
InChI
InChI=1S/C20H21NO5/c21-18-15(26-10-6-2-1-5-9-22)11-14(23)16-17(18)20(25)13-8-4-3-7-12(13)19(16)24/h3-4,7-8,11,22-23H,1-2,5-6,9-10,21H2
InChIKey
RQLMZSLFKGNXTO-UHFFFAOYSA-N
Compound name
1-amino-4-hydroxy-2-(6-hydroxyhexoxy)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

293
Patents

355.14197 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.14925 181.7
[M+Na]+ 378.13119 189.5
[M-H]- 354.13469 184.0
[M+NH4]+ 373.17579 195.2
[M+K]+ 394.10513 184.2
[M+H-H2O]+ 338.13923 174.2
[M+HCOO]- 400.14017 199.0
[M+CH3COO]- 414.15582 216.3
[M+Na-2H]- 376.11664 184.1
[M]+ 355.14142 184.3
[M]- 355.14252 184.3
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

patents stripe