CID 212351

Brn 0022956

Structural Information

Molecular Formula
C13H10N2O3S
SMILES
C1=CC2=C(C=C1N)C(=O)C3=C(S2(=O)=O)C=CC(=C3)N
InChI
InChI=1S/C13H10N2O3S/c14-7-1-3-11-9(5-7)13(16)10-6-8(15)2-4-12(10)19(11,17)18/h1-6H,14-15H2
InChIKey
ZPBBGGSLVCAGMH-UHFFFAOYSA-N
Compound name
2,7-diamino-10,10-dioxothioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

274.0412 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.04848 153.7
[M+Na]+ 297.03042 165.3
[M-H]- 273.03392 159.0
[M+NH4]+ 292.07502 173.9
[M+K]+ 313.00436 159.9
[M+H-H2O]+ 257.03846 147.9
[M+HCOO]- 319.03940 171.5
[M+CH3COO]- 333.05505 166.5
[M+Na-2H]- 295.01587 160.2
[M]+ 274.04065 154.9
[M]- 274.04175 154.9
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