CID 95225

4h-thiochromen-4-one

Structural Information

Molecular Formula
C9H6OS
SMILES
C1=CC=C2C(=C1)C(=O)C=CS2
InChI
InChI=1S/C9H6OS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
InChIKey
DHSYDTXGFJPXKA-UHFFFAOYSA-N
Compound name
thiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

149
Patents

162.01393 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.02121 127.5
[M+Na]+ 185.00315 143.0
[M+NH4]+ 180.04775 138.7
[M+K]+ 200.97709 132.9
[M-H]- 161.00665 131.8
[M+Na-2H]- 182.98860 136.4
[M]+ 162.01338 131.6
[M]- 162.01448 131.6
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