CID 86062029

3,5-dimethylbenzenesulfonyl fluoride

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

188.03073 Da
Monoisotopic Mass

2.4
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

literature stripe

Patent stripe

patents stripe