CID 46677

Anthraquinone, 1-amino-2-benzylthio-4-hydroxy-

Structural Information

Molecular Formula
C21H15NO3S
SMILES
C1=CC=C(C=C1)CSC2=C(C3=C(C(=C2)O)C(=O)C4=CC=CC=C4C3=O)N
InChI
InChI=1S/C21H15NO3S/c22-19-16(26-11-12-6-2-1-3-7-12)10-15(23)17-18(19)21(25)14-9-5-4-8-13(14)20(17)24/h1-10,23H,11,22H2
InChIKey
CAGMRPBJBPDUIJ-UHFFFAOYSA-N
Compound name
1-amino-2-benzylsulfanyl-4-hydroxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

361.07727 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.08455 181.3
[M+Na]+ 384.06649 190.7
[M-H]- 360.06999 188.2
[M+NH4]+ 379.11109 195.4
[M+K]+ 400.04043 183.4
[M+H-H2O]+ 344.07453 173.3
[M+HCOO]- 406.07547 195.9
[M+CH3COO]- 420.09112 191.6
[M+Na-2H]- 382.05194 184.2
[M]+ 361.07672 183.1
[M]- 361.07782 183.1
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