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

42
Patents

188.03073 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.038006 132.8
[M+Na]+ 211.019948 143.4
[M-H]- 187.023454 136.3
[M+NH4]+ 206.064553 153.6
[M+K]+ 226.993888 140.6
[M+H-H2O]+ 171.027990 127.1
[M+HCOO]- 233.028931 150.6
[M+CH3COO]- 247.044581 179.8
[M+Na-2H]- 209.005396 137.0
[M]+ 188.03018142 135.1
[M]- 188.03127858 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