CID 138396364

Ethyl 4-[(nonafluorobutyl)sulfanyl]benzoate

Structural Information

Molecular Formula
C13H9F9O2S
SMILES
CCOC(=O)C1=CC=C(C=C1)SC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H9F9O2S/c1-2-24-9(23)7-3-5-8(6-4-7)25-13(21,22)11(16,17)10(14,15)12(18,19)20/h3-6H,2H2,1H3
InChIKey
WIKFLLRFLVLBKC-UHFFFAOYSA-N
Compound name
ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

400.01794 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.02522 177.3
[M+Na]+ 423.00716 185.4
[M-H]- 399.01066 169.4
[M+NH4]+ 418.05176 188.2
[M+K]+ 438.98110 180.8
[M+H-H2O]+ 383.01520 164.0
[M+HCOO]- 445.01614 179.2
[M+CH3COO]- 459.03179 217.8
[M+Na-2H]- 420.99261 177.3
[M]+ 400.01739 168.7
[M]- 400.01849 168.7
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.