CID 80836

Einecs 267-621-9

Structural Information

Molecular Formula
C22H18N2O5S
SMILES
CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)O
InChI
InChI=1S/C22H18N2O5S/c1-12-7-8-15(18(11-12)30(27,28)29)24-17-10-9-16(23-2)19-20(17)22(26)14-6-4-3-5-13(14)21(19)25/h3-11,23-24H,1-2H3,(H,27,28,29)
InChIKey
XPKVNPZDTLYFGX-UHFFFAOYSA-N
Compound name
5-methyl-2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

181
Patents

422.09363 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.10091 195.0
[M+Na]+ 445.08285 203.6
[M-H]- 421.08635 202.2
[M+NH4]+ 440.12745 206.2
[M+K]+ 461.05679 197.9
[M+H-H2O]+ 405.09089 186.7
[M+HCOO]- 467.09183 209.6
[M+CH3COO]- 481.10748 230.7
[M+Na-2H]- 443.06830 200.2
[M]+ 422.09308 198.6
[M]- 422.09418 198.6
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