CID 135463734

1-(4-fluorobenzoyl)ethylene-2,2-dithiol

Structural Information

Molecular Formula
C9H7FOS2
SMILES
C1=CC(=CC=C1/C(=C/C(=S)S)/O)F
InChI
InChI=1S/C9H7FOS2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-5,11H,(H,12,13)/b8-5-
InChIKey
OFYAMVIQYBHDBO-YVMONPNESA-N
Compound name
(Z)-3-(4-fluorophenyl)-3-hydroxyprop-2-enedithioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

213.99223 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.99951 139.1
[M+Na]+ 236.98145 146.9
[M-H]- 212.98495 140.0
[M+NH4]+ 232.02605 157.6
[M+K]+ 252.95539 141.3
[M+H-H2O]+ 196.98949 132.9
[M+HCOO]- 258.99043 148.3
[M+CH3COO]- 273.00608 182.5
[M+Na-2H]- 234.96690 138.0
[M]+ 213.99168 138.1
[M]- 213.99278 138.1
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

patents stripe