CID 66486

Disperse red 86

Structural Information

Molecular Formula
C22H18N2O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)OC
InChI
InChI=1S/C22H18N2O5S/c1-12-7-9-13(10-8-12)30(27,28)24-16-11-17(29-2)20(23)19-18(16)21(25)14-5-3-4-6-15(14)22(19)26/h3-11,24H,23H2,1-2H3
InChIKey
BXIGAWRFDMDLTL-UHFFFAOYSA-N
Compound name
N-(4-amino-3-methoxy-9,10-dioxoanthracen-1-yl)-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

349
Patents

422.09363 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.10091 196.3
[M+Na]+ 445.08285 205.4
[M-H]- 421.08635 204.5
[M+NH4]+ 440.12745 208.0
[M+K]+ 461.05679 200.1
[M+H-H2O]+ 405.09089 187.7
[M+HCOO]- 467.09183 211.8
[M+CH3COO]- 481.10748 232.3
[M+Na-2H]- 443.06830 200.8
[M]+ 422.09308 200.7
[M]- 422.09418 200.7
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