CID 526468

Ethyl perfluoroheptanoate

Structural Information

Molecular Formula
C9H5F13O2
SMILES
CCOC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C9H5F13O2/c1-2-24-3(23)4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2H2,1H3
InChIKey
ZESCSNXJAROIJS-UHFFFAOYSA-N
Compound name
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

86
Patents

392.0082 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.01548 171.7
[M+Na]+ 414.99742 180.8
[M-H]- 391.00092 157.8
[M+NH4]+ 410.04202 160.6
[M+K]+ 430.97136 178.4
[M+H-H2O]+ 375.00546 158.5
[M+HCOO]- 437.00640 172.1
[M+CH3COO]- 451.02205 219.1
[M+Na-2H]- 412.98287 174.4
[M]+ 392.00765 153.5
[M]- 392.00875 153.5
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