CID 117532

25492-69-7

Structural Information

Molecular Formula
C21H16N2O5S
SMILES
CC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O
InChI
InChI=1S/C21H16N2O5S/c1-11-6-8-12(9-7-11)23-15-10-16(29(26,27)28)19(22)18-17(15)20(24)13-4-2-3-5-14(13)21(18)25/h2-10,23H,22H2,1H3,(H,26,27,28)
InChIKey
BSXYUOSITLGJAD-UHFFFAOYSA-N
Compound name
1-amino-4-(4-methylanilino)-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

20
Patents

408.078 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.08528 191.6
[M+Na]+ 431.06722 204.9
[M+NH4]+ 426.11182 198.0
[M+K]+ 447.04116 196.9
[M-H]- 407.07072 195.9
[M+Na-2H]- 429.05267 197.5
[M]+ 408.07745 195.1
[M]- 408.07855 195.1
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