CID 5360487

Disperse blue 27

Structural Information

Molecular Formula
C22H16N2O7
SMILES
C1=CC(=CC=C1CCO)NC2=C3C(=C(C=C2)O)C(=O)C4=C(C=CC(=C4C3=O)[N+](=O)[O-])O
InChI
InChI=1S/C22H16N2O7/c25-10-9-11-1-3-12(4-2-11)23-13-5-7-15(26)19-17(13)21(28)18-14(24(30)31)6-8-16(27)20(18)22(19)29/h1-8,23,25-27H,9-10H2
InChIKey
VOCYGZAHYQXJOF-UHFFFAOYSA-N
Compound name
1,8-dihydroxy-4-[4-(2-hydroxyethyl)anilino]-5-nitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

542
Patents

420.09576 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.10304 192.3
[M+Na]+ 443.08498 198.3
[M-H]- 419.08848 197.2
[M+NH4]+ 438.12958 200.8
[M+K]+ 459.05892 189.3
[M+H-H2O]+ 403.09302 187.5
[M+HCOO]- 465.09396 209.5
[M+CH3COO]- 479.10961 220.8
[M+Na-2H]- 441.07043 197.7
[M]+ 420.09521 191.4
[M]- 420.09631 191.4
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