PubChemLite - 94159-90-7 (C15H11F19O2)

Structural Information

Molecular Formula

SMILES

CC1(OCC(O1)CC(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C

InChI

InChI=1S/C15H11F19O2/c1-6(2)35-4-5(36-6)3-7(16,17)9(19,20)11(23,24)13(27,28)12(25,26)10(21,22)8(18,14(29,30)31)15(32,33)34/h5H,3-4H2,1-2H3

InChIKey

JUINJVGRXCBZQR-UHFFFAOYSA-N

Compound name

4-[2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-hexadecafluoro-8-(trifluoromethyl)nonyl]-2,2-dimethyl-1,3-dioxolane

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]+	585.05288	182.8
[M+Na]+	607.03482	192.6
[M-H]-	583.03832	192.9
[M+NH4]+	602.07942	195.5
[M+K]+	623.00876	222.2
[M+H-H2O]+	567.04286	200.6
[M+HCOO]-	629.04380	211.1
[M+CH3COO]-	643.05945	248.7
[M+Na-2H]-	605.02027	218.9
[M]+	584.04505	184.2
[M]-	584.04615	184.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.05288

182.8

[M+Na]+

607.03482

192.6

[M-H]-

583.03832

192.9

[M+NH4]+

602.07942

195.5

[M+K]+

623.00876

222.2

[M+H-H2O]+

567.04286

200.6

[M+HCOO]-

629.04380

211.1

[M+CH3COO]-

643.05945

248.7

[M+Na-2H]-

605.02027

218.9

[M]+

584.04505

184.2

[M]-

584.04615

184.2

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

94159-90-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe