CID 74132

9,10-anthracenedione, 1-hydroxy-4-[[4-[(methylsulfonyl)oxy]phenyl]amino]-

Structural Information

Molecular Formula
C21H15NO6S
SMILES
CS(=O)(=O)OC1=CC=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C21H15NO6S/c1-29(26,27)28-13-8-6-12(7-9-13)22-16-10-11-17(23)19-18(16)20(24)14-4-2-3-5-15(14)21(19)25/h2-11,22-23H,1H3
InChIKey
NTZOUXAZCADJBZ-UHFFFAOYSA-N
Compound name
[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

369
Patents

409.062 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.06928 190.5
[M+Na]+ 432.05122 199.4
[M-H]- 408.05472 197.8
[M+NH4]+ 427.09582 202.2
[M+K]+ 448.02516 194.4
[M+H-H2O]+ 392.05926 182.2
[M+HCOO]- 454.06020 204.8
[M+CH3COO]- 468.07585 223.3
[M+Na-2H]- 430.03667 196.3
[M]+ 409.06145 195.4
[M]- 409.06255 195.4
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