CID 2737521

6-fluorothio-4-chromanone

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

134
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 133.8
[M+Na]+ 205.00938 146.6
[M+NH4]+ 200.05398 143.9
[M+K]+ 220.98332 137.3
[M-H]- 181.01288 136.0
[M+Na-2H]- 202.99483 139.8
[M]+ 182.01961 136.7
[M]- 182.02071 136.7
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