CID 2737218

42287-85-4

Structural Information

Molecular Formula
C9H6F12O2
SMILES
CCOC(=O)C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C9H6F12O2/c1-2-23-4(22)6(14,15)8(18,19)9(20,21)7(16,17)5(12,13)3(10)11/h3H,2H2,1H3
InChIKey
RSWKGRCCLAUGLO-UHFFFAOYSA-N
Compound name
ethyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

374.0176 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.02488 167.3
[M+Na]+ 397.00682 175.8
[M-H]- 373.01032 153.9
[M+NH4]+ 392.05142 160.4
[M+K]+ 412.98076 173.6
[M+H-H2O]+ 357.01486 154.4
[M+HCOO]- 419.01580 169.1
[M+CH3COO]- 433.03145 217.0
[M+Na-2H]- 394.99227 168.3
[M]+ 374.01705 150.8
[M]- 374.01815 150.8
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