CID 121681

Ethyl perfluorononan-1-oate

Structural Information

Molecular Formula
C11H5F17O2
SMILES
CCOC(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H5F17O2/c1-2-30-3(29)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h2H2,1H3
InChIKey
DRLDSHOYANTUND-UHFFFAOYSA-N
Compound name
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

75
Patents

492.0018 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.00908 166.4
[M+Na]+ 514.99102 172.7
[M-H]- 490.99452 174.1
[M+NH4]+ 510.03562 177.3
[M+K]+ 530.96496 180.6
[M+H-H2O]+ 474.99906 156.9
[M+HCOO]- 537.00000 185.8
[M+CH3COO]- 551.01565 236.0
[M+Na-2H]- 512.97647 166.3
[M]+ 492.00125 165.6
[M]- 492.00235 165.6
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