CID 19937878

71550-18-0

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

422.09363 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.10091 196.8
[M+Na]+ 445.08285 210.1
[M+NH4]+ 440.12745 203.0
[M+K]+ 461.05679 202.0
[M-H]- 421.08635 201.0
[M+Na-2H]- 443.06830 202.1
[M]+ 422.09308 200.3
[M]- 422.09418 200.3
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