CID 9906892

3-(3-fluorophenyl)-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]-2(5h)-furanone

Structural Information

Molecular Formula
C19H17FO4S
SMILES
CC1(C(=C(C(=O)O1)C2=CC(=CC=C2)F)C3=CC=C(C=C3)S(=O)(=O)C)C
InChI
InChI=1S/C19H17FO4S/c1-19(2)17(12-7-9-15(10-8-12)25(3,22)23)16(18(21)24-19)13-5-4-6-14(20)11-13/h4-11H,1-3H3
InChIKey
NXERGIJHYVUXHM-UHFFFAOYSA-N
Compound name
3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

48
References

280
Patents

360.08316 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.09044 179.2
[M+Na]+ 383.07238 190.6
[M-H]- 359.07588 190.0
[M+NH4]+ 378.11698 195.4
[M+K]+ 399.04632 186.9
[M+H-H2O]+ 343.08042 172.4
[M+HCOO]- 405.08136 195.8
[M+CH3COO]- 419.09701 211.3
[M+Na-2H]- 381.05783 180.5
[M]+ 360.08261 184.4
[M]- 360.08371 184.4
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