CID 346006

1h-isothiochromen-1-one

Structural Information

Molecular Formula
C9H6OS
SMILES
C1=CC=C2C(=C1)C=CSC2=O
InChI
InChI=1S/C9H6OS/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H
InChIKey
CNUDDOHXAPFILY-UHFFFAOYSA-N
Compound name
isothiochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

162.01393 Da
Monoisotopic Mass

2.4
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.