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

165
Patents

162.01393 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.021206 126.3
[M+Na]+ 185.003148 136.8
[M-H]- 161.006654 131.7
[M+NH4]+ 180.047753 149.0
[M+K]+ 200.977088 133.2
[M+H-H2O]+ 145.011190 121.2
[M+HCOO]- 207.012131 146.2
[M+CH3COO]- 221.027781 141.3
[M+Na-2H]- 182.988596 134.1
[M]+ 162.01338142 128.5
[M]- 162.01447858 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