CID 165362821

2518311-22-1

Structural Information

Molecular Formula
C15H9NO4S
SMILES
CS(=O)(=O)C1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3O2)C#N
InChI
InChI=1S/C15H9NO4S/c1-21(18,19)10-5-6-11-13(7-10)20-12-4-2-3-9(8-16)14(12)15(11)17/h2-7H,1H3
InChIKey
LQXBNMFPTUKECO-UHFFFAOYSA-N
Compound name
6-methylsulfonyl-9-oxoxanthene-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

299.02524 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.03252 175.7
[M+Na]+ 322.01446 191.0
[M-H]- 298.01796 182.2
[M+NH4]+ 317.05906 191.0
[M+K]+ 337.98840 185.2
[M+H-H2O]+ 282.02250 163.1
[M+HCOO]- 344.02344 189.7
[M+CH3COO]- 358.03909 210.8
[M+Na-2H]- 319.99991 182.4
[M]+ 299.02469 177.9
[M]- 299.02579 177.9
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

No patent data available for this compound.