CID 12154169

4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)benzaldehyde

Structural Information

Molecular Formula
C18H11F17O2
SMILES
C1=CC(=CC=C1C=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/C18H11F17O2/c19-11(20,6-1-7-37-10-4-2-9(8-36)3-5-10)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-5,8H,1,6-7H2
InChIKey
KOLANEVLEDPTQG-UHFFFAOYSA-N
Compound name
4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

11
Patents

582.04877 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.05605 174.0
[M+Na]+ 605.03799 180.9
[M-H]- 581.04149 179.5
[M+NH4]+ 600.08259 183.9
[M+K]+ 621.01193 187.7
[M+H-H2O]+ 565.04603 204.7
[M+HCOO]- 627.04697 197.9
[M+CH3COO]- 641.06262 250.4
[M+Na-2H]- 603.02344 172.6
[M]+ 582.04822 173.0
[M]- 582.04932 173.0
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