CID 443373

Sc-57666

Structural Information

Molecular Formula
C18H17FO2S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=C(CCC2)C3=CC=C(C=C3)F
InChI
InChI=1S/C18H17FO2S/c1-22(20,21)16-11-7-14(8-12-16)18-4-2-3-17(18)13-5-9-15(19)10-6-13/h5-12H,2-4H2,1H3
InChIKey
GJGZQTGPOKPFES-UHFFFAOYSA-N
Compound name
1-fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

643
Patents

316.09332 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.10060 171.8
[M+Na]+ 339.08254 181.2
[M-H]- 315.08604 181.1
[M+NH4]+ 334.12714 188.8
[M+K]+ 355.05648 175.4
[M+H-H2O]+ 299.09058 164.1
[M+HCOO]- 361.09152 188.9
[M+CH3COO]- 375.10717 202.8
[M+Na-2H]- 337.06799 171.9
[M]+ 316.09277 172.7
[M]- 316.09387 172.7
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