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

340
Patents

355.14197 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.149246 181.7
[M+Na]+ 378.131188 189.5
[M-H]- 354.134694 184.0
[M+NH4]+ 373.175793 195.2
[M+K]+ 394.105128 184.2
[M+H-H2O]+ 338.139230 174.2
[M+HCOO]- 400.140171 199.0
[M+CH3COO]- 414.155821 216.3
[M+Na-2H]- 376.116636 184.1
[M]+ 355.14142142 184.3
[M]- 355.14251858 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