CID 12871979

Methyl 3-(heptadecafluorooctyl)benzoate

Structural Information

Molecular Formula
C16H7F17O2
SMILES
COC(=O)C1=CC(=CC=C1)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/C16H7F17O2/c1-35-8(34)6-3-2-4-7(5-6)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h2-5H,1H3
InChIKey
CCESBRAIMMCXET-UHFFFAOYSA-N
Compound name
methyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

554.01746 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.02474 211.1
[M+Na]+ 577.00668 177.7
[M-H]- 553.01018 177.7
[M+NH4]+ 572.05128 181.3
[M+K]+ 592.98062 215.8
[M+H-H2O]+ 537.01472 194.1
[M+HCOO]- 599.01566 192.7
[M+CH3COO]- 613.03131 245.5
[M+Na-2H]- 574.99213 212.4
[M]+ 554.01691 169.2
[M]- 554.01801 169.2
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

No patent data available for this compound.