CID 44150782

71130-52-4

Structural Information

Molecular Formula
C20H13NO6S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)NC4=CC=CC=C4S(=O)(=O)O
InChI
InChI=1S/C20H13NO6S/c22-15-10-9-14(21-13-7-3-4-8-16(13)28(25,26)27)17-18(15)20(24)12-6-2-1-5-11(12)19(17)23/h1-10,21-22H,(H,25,26,27)
InChIKey
LJITYDPGIRIIOF-UHFFFAOYSA-N
Compound name
2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.04636 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.05364 185.6
[M+Na]+ 418.03558 194.6
[M-H]- 394.03908 191.8
[M+NH4]+ 413.08018 197.3
[M+K]+ 434.00952 189.0
[M+H-H2O]+ 378.04362 178.0
[M+HCOO]- 440.04456 198.8
[M+CH3COO]- 454.06021 218.4
[M+Na-2H]- 416.02103 191.7
[M]+ 395.04581 188.6
[M]- 395.04691 188.6
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

No patent data available for this compound.