CID 74237

1643-97-6

Structural Information

Molecular Formula
C13H11FO2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C13H11FO2S/c1-10-2-6-12(7-3-10)17(15,16)13-8-4-11(14)5-9-13/h2-9H,1H3
InChIKey
PSDMTXMSQAGPPB-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)sulfonyl-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

250.04637 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.05365 150.6
[M+Na]+ 273.03559 160.7
[M-H]- 249.03909 157.0
[M+NH4]+ 268.08019 168.6
[M+K]+ 289.00953 156.0
[M+H-H2O]+ 233.04363 143.3
[M+HCOO]- 295.04457 168.5
[M+CH3COO]- 309.06022 190.6
[M+Na-2H]- 271.02104 154.9
[M]+ 250.04582 152.3
[M]- 250.04692 152.3
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