CID 207918

31185-48-5

Structural Information

Molecular Formula
C12H13F5O4S
SMILES
CCOC(C(C(F)(F)F)(F)F)OS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C12H13F5O4S/c1-3-20-10(11(13,14)12(15,16)17)21-22(18,19)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3
InChIKey
ZGRJEYBQEBLZGJ-UHFFFAOYSA-N
Compound name
(1-ethoxy-2,2,3,3,3-pentafluoropropyl) 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.04547 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.05275 168.5
[M+Na]+ 371.03469 176.4
[M-H]- 347.03819 165.6
[M+NH4]+ 366.07929 181.8
[M+K]+ 387.00863 173.6
[M+H-H2O]+ 331.04273 158.4
[M+HCOO]- 393.04367 177.0
[M+CH3COO]- 407.05932 206.9
[M+Na-2H]- 369.02014 170.6
[M]+ 348.04492 167.9
[M]- 348.04602 167.9
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

No patent data available for this compound.