CID 125377118

2469274-10-8

Structural Information

Molecular Formula
C15H8N2O6S
SMILES
CS(=O)(=O)C1=C(C=C2C(=C1)OC3=CC=CC(=C3C2=O)C#N)[N+](=O)[O-]
InChI
InChI=1S/C15H8N2O6S/c1-24(21,22)13-6-12-9(5-10(13)17(19)20)15(18)14-8(7-16)3-2-4-11(14)23-12/h2-6H,1H3
InChIKey
ORMGQOLIUNXMEI-UHFFFAOYSA-N
Compound name
6-methylsulfonyl-7-nitro-9-oxoxanthene-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

344.0103 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.01758 188.6
[M+Na]+ 366.99952 201.3
[M-H]- 343.00302 194.7
[M+NH4]+ 362.04412 200.7
[M+K]+ 382.97346 192.8
[M+H-H2O]+ 327.00756 179.2
[M+HCOO]- 389.00850 202.7
[M+CH3COO]- 403.02415 213.1
[M+Na-2H]- 364.98497 196.5
[M]+ 344.00975 189.0
[M]- 344.01085 189.0
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