CID 6454267

61752-67-8

Structural Information

Molecular Formula
C22H17N3O9S2
SMILES
CC(=O)NC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)ON)S(=O)(=O)O
InChI
InChI=1S/C22H17N3O9S2/c1-11(26)24-12-6-8-13(9-7-12)25-16-10-17(35(29,30)31)22(36(32,33)34-23)19-18(16)20(27)14-4-2-3-5-15(14)21(19)28/h2-10,25H,23H2,1H3,(H,24,26)(H,29,30,31)
InChIKey
QIELAUKYOCQYFZ-UHFFFAOYSA-N
Compound name
4-(4-acetamidoanilino)-1-aminooxysulfonyl-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.04065 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.04793 212.2
[M+Na]+ 554.02987 216.9
[M-H]- 530.03337 216.7
[M+NH4]+ 549.07447 216.9
[M+K]+ 570.00381 213.2
[M+H-H2O]+ 514.03791 204.1
[M+HCOO]- 576.03885 219.9
[M+CH3COO]- 590.05450 248.2
[M+Na-2H]- 552.01532 221.0
[M]+ 531.04010 217.1
[M]- 531.04120 217.1
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

No patent data available for this compound.