CID 103957

9-oxo-9h-thioxanthene-3-carbonitrile 10,10-dioxide

Structural Information

Molecular Formula
C14H7NO3S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(S2(=O)=O)C=C(C=C3)C#N
InChI
InChI=1S/C14H7NO3S/c15-8-9-5-6-11-13(7-9)19(17,18)12-4-2-1-3-10(12)14(11)16/h1-7H
InChIKey
KFTPXAFBDZWJNK-UHFFFAOYSA-N
Compound name
9,10,10-trioxothioxanthene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

49
Patents

269.01468 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.02196 153.8
[M+Na]+ 292.00390 168.2
[M+NH4]+ 287.04850 160.8
[M+K]+ 307.97784 154.4
[M-H]- 268.00740 149.6
[M+Na-2H]- 289.98935 159.0
[M]+ 269.01413 154.6
[M]- 269.01523 154.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe