PubChemLite - 67727-74-6 (C15H4BrF17O3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)Br

InChI

InChI=1S/C15H4BrF17O3/c16-6-3-1-5(2-4-6)7(34)8(17,11(21,22)23)35-15(32,33)10(20,13(27,28)29)36-14(30,31)9(18,19)12(24,25)26/h1-4H

InChIKey

ZZUHWLUVQQXPAI-UHFFFAOYSA-N

Compound name

1-(4-bromophenyl)-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propan-1-one

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]+	634.91448	239.7
[M+Na]+	656.89642	202.8
[M-H]-	632.89992	203.6
[M+NH4]+	651.94102	207.1
[M+K]+	672.87036	239.2
[M+H-H2O]+	616.90446	227.9
[M+HCOO]-	678.90540	216.8
[M+CH3COO]-	692.92105	248.8
[M+Na-2H]-	654.88187	240.1
[M]+	633.90665	193.8
[M]-	633.90775	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

634.91448

239.7

[M+Na]+

656.89642

202.8

[M-H]-

632.89992

203.6

[M+NH4]+

651.94102

207.1

[M+K]+

672.87036

239.2

[M+H-H2O]+

616.90446

227.9

[M+HCOO]-

678.90540

216.8

[M+CH3COO]-

692.92105

248.8

[M+Na-2H]-

654.88187

240.1

[M]+

633.90665

193.8

[M]-

633.90775

193.8

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

67727-74-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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