CID 3016504

9,10-anthracenedione, 2-[[2-(benzoyloxy)ethyl]thio]-1,4-dihydroxy-

Structural Information

Molecular Formula
C23H16O6S
SMILES
C1=CC=C(C=C1)C(=O)OCCSC2=C(C3=C(C(=C2)O)C(=O)C4=CC=CC=C4C3=O)O
InChI
InChI=1S/C23H16O6S/c24-16-12-17(30-11-10-29-23(28)13-6-2-1-3-7-13)22(27)19-18(16)20(25)14-8-4-5-9-15(14)21(19)26/h1-9,12,24,27H,10-11H2
InChIKey
DMLGTNUPSULYID-UHFFFAOYSA-N
Compound name
2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)sulfanylethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.06677 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.07405 194.4
[M+Na]+ 443.05599 202.1
[M-H]- 419.05949 200.1
[M+NH4]+ 438.10059 205.4
[M+K]+ 459.02993 196.6
[M+H-H2O]+ 403.06403 186.1
[M+HCOO]- 465.06497 206.0
[M+CH3COO]- 479.08062 222.0
[M+Na-2H]- 441.04144 196.0
[M]+ 420.06622 199.4
[M]- 420.06732 199.4
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

No patent data available for this compound.