CID 378894

Nsc662302

Structural Information

Molecular Formula
C13H7NO5S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(S2(=O)=O)C(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H7NO5S/c15-12-8-4-1-2-7-11(8)20(18,19)13-9(12)5-3-6-10(13)14(16)17/h1-7H
InChIKey
ZIFDGQDOEXFOAO-UHFFFAOYSA-N
Compound name
4-nitro-10,10-dioxothioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.0045 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.01178 155.0
[M+Na]+ 311.99372 164.8
[M-H]- 287.99722 161.0
[M+NH4]+ 307.03832 174.0
[M+K]+ 327.96766 156.7
[M+H-H2O]+ 272.00176 153.2
[M+HCOO]- 334.00270 173.0
[M+CH3COO]- 348.01835 192.0
[M+Na-2H]- 309.97917 164.6
[M]+ 289.00395 157.2
[M]- 289.00505 157.2
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.