CID 95225

4h-1-benzothiopyran-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

151
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 126.3
[M+Na]+ 185.00315 136.8
[M-H]- 161.00665 131.7
[M+NH4]+ 180.04775 149.0
[M+K]+ 200.97709 133.2
[M+H-H2O]+ 145.01119 121.2
[M+HCOO]- 207.01213 146.2
[M+CH3COO]- 221.02778 141.3
[M+Na-2H]- 182.98860 134.1
[M]+ 162.01338 128.5
[M]- 162.01448 128.5
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