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

0
Patents

378.0674 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.07468 184.1
[M+Na]+ 401.05662 193.8
[M-H]- 377.06012 189.7
[M+NH4]+ 396.10122 196.5
[M+K]+ 417.03056 186.8
[M+H-H2O]+ 361.06466 176.5
[M+HCOO]- 423.06560 197.8
[M+CH3COO]- 437.08125 193.6
[M+Na-2H]- 399.04207 186.0
[M]+ 378.06685 184.6
[M]- 378.06795 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

No patent data available for this compound.