CID 547667

Methyl 2,2-difluoro-2-(fluorosulfonyl)acetate

Structural Information

Molecular Formula
C3H3F3O4S
SMILES
COC(=O)C(F)(F)S(=O)(=O)F
InChI
InChI=1S/C3H3F3O4S/c1-10-2(7)3(4,5)11(6,8)9/h1H3
InChIKey
GQJCAQADCPTHKN-UHFFFAOYSA-N
Compound name
methyl 2,2-difluoro-2-fluorosulfonylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6535
Patents

191.97041 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.97769 127.8
[M+Na]+ 214.95963 137.2
[M-H]- 190.96313 125.0
[M+NH4]+ 210.00423 147.5
[M+K]+ 230.93357 136.6
[M+H-H2O]+ 174.96767 121.3
[M+HCOO]- 236.96861 141.4
[M+CH3COO]- 250.98426 176.4
[M+Na-2H]- 212.94508 132.0
[M]+ 191.96986 128.2
[M]- 191.97096 128.2
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