CID 412445

Dz7jub9bmd

Structural Information

Molecular Formula
C14H9NO3S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)S)N
InChI
InChI=1S/C14H9NO3S/c15-12-9(19)5-8(16)10-11(12)14(18)7-4-2-1-3-6(7)13(10)17/h1-5,16,19H,15H2
InChIKey
FRYOPPDGWFBTKY-UHFFFAOYSA-N
Compound name
1-amino-4-hydroxy-2-sulfanylanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

271.0303 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.03758 154.5
[M+Na]+ 294.01952 165.8
[M-H]- 270.02302 159.2
[M+NH4]+ 289.06412 173.1
[M+K]+ 309.99346 160.2
[M+H-H2O]+ 254.02756 148.9
[M+HCOO]- 316.02850 170.1
[M+CH3COO]- 330.04415 167.1
[M+Na-2H]- 292.00497 158.5
[M]+ 271.02975 156.6
[M]- 271.03085 156.6
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