CID 127923

Mf-tricyclic

Structural Information

Molecular Formula
C17H12F2O4S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC(=C(C=C3)F)F
InChI
InChI=1S/C17H12F2O4S/c1-24(21,22)12-5-2-10(3-6-12)13-9-23-17(20)16(13)11-4-7-14(18)15(19)8-11/h2-8H,9H2,1H3
InChIKey
INRQTVDUZFESAO-UHFFFAOYSA-N
Compound name
4-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

297
Patents

350.04245 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.04973 175.1
[M+Na]+ 373.03167 186.6
[M-H]- 349.03517 184.6
[M+NH4]+ 368.07627 189.7
[M+K]+ 389.00561 182.4
[M+H-H2O]+ 333.03971 167.0
[M+HCOO]- 395.04065 191.3
[M+CH3COO]- 409.05630 208.6
[M+Na-2H]- 371.01712 175.1
[M]+ 350.04190 178.2
[M]- 350.04300 178.2
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