PubChemLite - 94158-61-9 (C19H23F17O4)

Structural Information

Molecular Formula

SMILES

CCCCOCCOCCOCC(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O

InChI

InChI=1S/C19H23F17O4/c1-2-3-4-38-5-6-39-7-8-40-10-11(37)9-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h11,37H,2-10H2,1H3

InChIKey

RAGJTPVWQPJXKH-UHFFFAOYSA-N

Compound name

1-[2-(2-butoxyethoxy)ethoxy]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-ol

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]+	639.13978	197.0
[M+Na]+	661.12172	199.6
[M-H]-	637.12522	202.3
[M+NH4]+	656.16632	206.6
[M+K]+	677.09566	210.7
[M+H-H2O]+	621.12976	185.6
[M+HCOO]-	683.13070	211.4
[M+CH3COO]-	697.14635	257.8
[M+Na-2H]-	659.10717	191.8
[M]+	638.13195	194.9
[M]-	638.13305	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.13978

197.0

[M+Na]+

661.12172

199.6

[M-H]-

637.12522

202.3

[M+NH4]+

656.16632

206.6

[M+K]+

677.09566

210.7

[M+H-H2O]+

621.12976

185.6

[M+HCOO]-

683.13070

211.4

[M+CH3COO]-

697.14635

257.8

[M+Na-2H]-

659.10717

191.8

[M]+

638.13195

194.9

[M]-

638.13305

194.9

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

94158-61-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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