CID 2782414

150225-00-6

Structural Information

Molecular Formula
C13H9F17O2
SMILES
CC(=O)OCCCC(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/C13H9F17O2/c1-5(31)32-4-2-3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2-4H2,1H3
InChIKey
SMQMUBNEBGDJAY-UHFFFAOYSA-N
Compound name
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

520.0331 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.04038 173.9
[M+Na]+ 543.02232 179.8
[M-H]- 519.02582 181.0
[M+NH4]+ 538.06692 184.6
[M+K]+ 558.99626 188.4
[M+H-H2O]+ 503.03036 164.1
[M+HCOO]- 565.03130 192.5
[M+CH3COO]- 579.04695 240.9
[M+Na-2H]- 541.00777 172.8
[M]+ 520.03255 172.8
[M]- 520.03365 172.8
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