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

1
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

patents stripe