CID 10098944

Ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononanoate

Structural Information

Molecular Formula
C11H8F13IO2
SMILES
CCOC(=O)C(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I
InChI
InChI=1S/C11H8F13IO2/c1-2-27-5(26)4(25)3-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h4H,2-3H2,1H3
InChIKey
JGUVWYUPMQRWNA-UHFFFAOYSA-N
Compound name
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

545.93616 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.94344 199.5
[M+Na]+ 568.92538 206.9
[M-H]- 544.92888 204.3
[M+NH4]+ 563.96998 209.3
[M+K]+ 584.89932 211.8
[M+H-H2O]+ 528.93342 172.6
[M+HCOO]- 590.93436 214.9
[M+CH3COO]- 604.95001 233.0
[M+Na-2H]- 566.91083 178.7
[M]+ 545.93561 196.4
[M]- 545.93671 196.4
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