CID 131801550

3-(fluorosulfonyl)-5-((trimethylsilyl)ethynyl)benzoic acid

Structural Information

Molecular Formula
C12H13FO4SSi
SMILES
C[Si](C)(C)C#CC1=CC(=CC(=C1)S(=O)(=O)F)C(=O)O
InChI
InChI=1S/C12H13FO4SSi/c1-19(2,3)5-4-9-6-10(12(14)15)8-11(7-9)18(13,16)17/h6-8H,1-3H3,(H,14,15)
InChIKey
CNXMDAYMSVWYAS-UHFFFAOYSA-N
Compound name
3-fluorosulfonyl-5-(2-trimethylsilylethynyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

300.02878 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.03606 171.5
[M+Na]+ 323.01800 181.6
[M-H]- 299.02150 172.1
[M+NH4]+ 318.06260 185.5
[M+K]+ 338.99194 177.8
[M+H-H2O]+ 283.02604 159.5
[M+HCOO]- 345.02698 179.3
[M+CH3COO]- 359.04263 200.8
[M+Na-2H]- 321.00345 171.4
[M]+ 300.02823 168.1
[M]- 300.02933 168.1
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