CID 87271

17727-74-1

Structural Information

Molecular Formula
C20H14N2O4S
SMILES
C1=CC=C(C=C1)SC2=C(C3=C(C(=C2)N)C(=O)C4=C(C=CC(=C4C3=O)O)O)N
InChI
InChI=1S/C20H14N2O4S/c21-10-8-13(27-9-4-2-1-3-5-9)18(22)17-14(10)19(25)15-11(23)6-7-12(24)16(15)20(17)26/h1-8,23-24H,21-22H2
InChIKey
PUHVZLBTWPOIFZ-UHFFFAOYSA-N
Compound name
1,4-diamino-5,8-dihydroxy-2-phenylsulfanylanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

378.0674 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.074676 184.1
[M+Na]+ 401.056618 193.8
[M-H]- 377.060124 189.7
[M+NH4]+ 396.101223 196.5
[M+K]+ 417.030558 186.8
[M+H-H2O]+ 361.064660 176.5
[M+HCOO]- 423.065601 197.8
[M+CH3COO]- 437.081251 193.6
[M+Na-2H]- 399.042066 186.0
[M]+ 378.06685142 184.6
[M]- 378.06794858 184.6
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

patents stripe