CID 3008281

4-cyclohexene-1,3-dione, 5-[(3-fluorophenyl)thio]-6-[(2-hydroxyethoxy)methyl]-4-methyl-

Structural Information

Molecular Formula
C16H17FO4S
SMILES
CC1=C(C(C(=O)CC1=O)COCCO)SC2=CC=CC(=C2)F
InChI
InChI=1S/C16H17FO4S/c1-10-14(19)8-15(20)13(9-21-6-5-18)16(10)22-12-4-2-3-11(17)7-12/h2-4,7,13,18H,5-6,8-9H2,1H3
InChIKey
XVJCHADAZCISRJ-UHFFFAOYSA-N
Compound name
5-(3-fluorophenyl)sulfanyl-6-(2-hydroxyethoxymethyl)-4-methylcyclohex-4-ene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.08316 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.09044 170.5
[M+Na]+ 347.07238 178.3
[M-H]- 323.07588 174.6
[M+NH4]+ 342.11698 184.8
[M+K]+ 363.04632 173.3
[M+H-H2O]+ 307.08042 162.4
[M+HCOO]- 369.08136 184.7
[M+CH3COO]- 383.09701 205.1
[M+Na-2H]- 345.05783 168.6
[M]+ 324.08261 173.1
[M]- 324.08371 173.1
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

No patent data available for this compound.