PubChemLite - 882186-02-9 (C20H14F17IO4)

Structural Information

Molecular Formula

SMILES

CC(=O)OI(C1=CC=C(C=C1)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC(=O)C

InChI

InChI=1S/C20H14F17IO4/c1-9(39)41-38(42-10(2)40)12-5-3-11(4-6-12)7-8-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h3-6H,7-8H2,1-2H3

InChIKey

YHQLCCOIFRKRJC-UHFFFAOYSA-N

Compound name

[acetyloxy-[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]-lambda3-iodanyl] acetate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	768.97383	224.7
[M+Na]+	790.95577	231.9
[M-H]-	766.95927	234.7
[M+NH4]+	786.00037	239.4
[M+K]+	806.92971	240.1
[M+H-H2O]+	750.96381	216.7
[M+HCOO]-	812.96475	240.6
[M+CH3COO]-	826.98040	263.2
[M+Na-2H]-	788.94122	220.8
[M]+	767.96600	221.6
[M]-	767.96710	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

768.97383

224.7

[M+Na]+

790.95577

231.9

[M-H]-

766.95927

234.7

[M+NH4]+

786.00037

239.4

[M+K]+

806.92971

240.1

[M+H-H2O]+

750.96381

216.7

[M+HCOO]-

812.96475

240.6

[M+CH3COO]-

826.98040

263.2

[M+Na-2H]-

788.94122

220.8

[M]+

767.96600

221.6

[M]-

767.96710

221.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

882186-02-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe