CID 53438585

Propan-2-yl heptadecafluorononanoate

Structural Information

Molecular Formula
C12H7F17O2
SMILES
CC(C)OC(=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/C12H7F17O2/c1-3(2)31-4(30)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h3H,1-2H3
InChIKey
UQUBSYBWYVTSRS-UHFFFAOYSA-N
Compound name
propan-2-yl 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
2
Annotation Hits

1
References

0
Patents

506.01746 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.02474 172.9
[M+Na]+ 529.00668 179.3
[M-H]- 505.01018 181.7
[M+NH4]+ 524.05128 185.0
[M+K]+ 544.98062 188.0
[M+H-H2O]+ 489.01472 163.7
[M+HCOO]- 551.01566 189.8
[M+CH3COO]- 565.03131 239.0
[M+Na-2H]- 526.99213 172.6
[M]+ 506.01691 171.9
[M]- 506.01801 171.9
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

No patent data available for this compound.