PubChemLite - 556050-48-7 (C20H14F13NO5)

Structural Information

Molecular Formula

SMILES

C1CC(=O)N(C1=O)OC(=O)OCC2=CC=C(C=C2)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C20H14F13NO5/c21-15(22,16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33)8-7-10-1-3-11(4-2-10)9-38-14(37)39-34-12(35)5-6-13(34)36/h1-4H,5-9H2

InChIKey

XLFQCGUSTBBBAK-UHFFFAOYSA-N

Compound name

(2,5-dioxopyrrolidin-1-yl) [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methyl carbonate

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]+	596.07375	221.3
[M+Na]+	618.05569	228.7
[M-H]-	594.05919	211.7
[M+NH4]+	613.10029	191.2
[M+K]+	634.02963	224.5
[M+H-H2O]+	578.06373	205.8
[M+HCOO]-	640.06467	205.6
[M+CH3COO]-	654.08032	249.7
[M+Na-2H]-	616.04114	220.7
[M]+	595.06592	205.8
[M]-	595.06702	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.07375

221.3

[M+Na]+

618.05569

228.7

[M-H]-

594.05919

211.7

[M+NH4]+

613.10029

191.2

[M+K]+

634.02963

224.5

[M+H-H2O]+

578.06373

205.8

[M+HCOO]-

640.06467

205.6

[M+CH3COO]-

654.08032

249.7

[M+Na-2H]-

616.04114

220.7

[M]+

595.06592

205.8

[M]-

595.06702

205.8

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

556050-48-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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