CID 109905

Solvent red 172

Structural Information

Molecular Formula
C21H13Br2NO3
SMILES
CC1=CC(=C(C(=C1)Br)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O)Br
InChI
InChI=1S/C21H13Br2NO3/c1-10-8-13(22)19(14(23)9-10)24-15-6-7-16(25)18-17(15)20(26)11-4-2-3-5-12(11)21(18)27/h2-9,24-25H,1H3
InChIKey
GUTWGLKCVAFMPJ-UHFFFAOYSA-N
Compound name
1-(2,6-dibromo-4-methylanilino)-4-hydroxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

603
Patents

484.9262 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.93348 185.9
[M+Na]+ 507.91542 195.6
[M-H]- 483.91892 195.1
[M+NH4]+ 502.96002 199.5
[M+K]+ 523.88936 180.2
[M+H-H2O]+ 467.92346 191.5
[M+HCOO]- 529.92440 198.0
[M+CH3COO]- 543.94005 196.7
[M+Na-2H]- 505.90087 189.4
[M]+ 484.92565 219.5
[M]- 484.92675 219.5
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