PubChemLite - 2-chloro-perfluoroethercarboxylate congener 0,2 (C11HClF20O5)

Structural Information

Molecular Formula

SMILES

C(=O)(C(OC(C(OC(C(OC(C(C(F)(F)F)(F)Cl)(F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)O

InChI

InChI=1S/C11HClF20O5/c12-3(15,6(18,19)20)9(27,28)37-11(31,32)5(17,8(24,25)26)36-10(29,30)4(16,7(21,22)23)35-2(13,14)1(33)34/h(H,33,34)

InChIKey

JGRBOYAJYKVCOB-UHFFFAOYSA-N

Compound name

2-[1-[1-(2-chloro-1,1,2,3,3,3-hexafluoropropoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2-difluoroacetic acid

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]+	628.92658	176.6
[M+Na]+	650.90852	180.3
[M-H]-	626.91202	189.2
[M+NH4]+	645.95312	189.6
[M+K]+	666.88246	191.3
[M+H-H2O]+	610.91656	165.0
[M+HCOO]-	672.91750	194.6
[M+CH3COO]-	686.93315	248.3
[M+Na-2H]-	648.89397	176.7
[M]+	627.91875	177.9
[M]-	627.91985	177.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.92658

176.6

[M+Na]+

650.90852

180.3

[M-H]-

626.91202

189.2

[M+NH4]+

645.95312

189.6

[M+K]+

666.88246

191.3

[M+H-H2O]+

610.91656

165.0

[M+HCOO]-

672.91750

194.6

[M+CH3COO]-

686.93315

248.3

[M+Na-2H]-

648.89397

176.7

[M]+

627.91875

177.9

[M]-

627.91985

177.9

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

2-chloro-perfluoroethercarboxylate congener 0,2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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