CID 2737521

6-fluoro-2,3-dihydro-4h-1-benzothiopyran-4-one

Structural Information

Molecular Formula
C9H7FOS
SMILES
C1CSC2=C(C1=O)C=C(C=C2)F
InChI
InChI=1S/C9H7FOS/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
InChIKey
NBBGHADNMPMHST-UHFFFAOYSA-N
Compound name
6-fluoro-2,3-dihydrothiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

141
Patents

182.02016 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.02744 130.9
[M+Na]+ 205.00938 140.1
[M-H]- 181.01288 134.5
[M+NH4]+ 200.05398 152.8
[M+K]+ 220.98332 136.6
[M+H-H2O]+ 165.01742 124.9
[M+HCOO]- 227.01836 146.8
[M+CH3COO]- 241.03401 144.5
[M+Na-2H]- 202.99483 135.6
[M]+ 182.01961 129.6
[M]- 182.02071 129.6
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