CID 2761065

828270-62-8

Structural Information

Molecular Formula
C8H9FO2S
SMILES
CC1=C(C=CC(=C1)F)S(=O)(=O)C
InChI
InChI=1S/C8H9FO2S/c1-6-5-7(9)3-4-8(6)12(2,10)11/h3-5H,1-2H3
InChIKey
XTECWKSRQPLXSE-UHFFFAOYSA-N
Compound name
4-fluoro-2-methyl-1-methylsulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

188.03073 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.03801 132.8
[M+Na]+ 211.01995 143.4
[M-H]- 187.02345 136.3
[M+NH4]+ 206.06455 153.6
[M+K]+ 226.99389 140.6
[M+H-H2O]+ 171.02799 127.1
[M+HCOO]- 233.02893 150.6
[M+CH3COO]- 247.04458 179.8
[M+Na-2H]- 209.00540 137.0
[M]+ 188.03018 135.1
[M]- 188.03128 135.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe