PubChemLite - 892154-76-6 (C20H15F13N2O3)

Structural Information

Molecular Formula

SMILES

CC(C)(CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC(=O)O/N=C(/C#N)\C1=CC=CC=C1

InChI

InChI=1S/C20H15F13N2O3/c1-14(2,37-13(36)38-35-12(10-34)11-6-4-3-5-7-11)8-9-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h3-7H,8-9H2,1-2H3/b35-12-

InChIKey

FYLRWWRMJXHQNS-OHLKXVFMSA-N

Compound name

[(E)-[cyano(phenyl)methylidene]amino] (5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-methyldecan-2-yl) 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]+	579.09478	212.3
[M+Na]+	601.07672	209.4
[M-H]-	577.08022	209.3
[M+NH4]+	596.12132	211.8
[M+K]+	617.05066	216.3
[M+H-H2O]+	561.08476	191.2
[M+HCOO]-	623.08570	217.2
[M+CH3COO]-	637.10135	256.9
[M+Na-2H]-	599.06217	213.4
[M]+	578.08695	197.1
[M]-	578.08805	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.09478

212.3

[M+Na]+

601.07672

209.4

[M-H]-

577.08022

209.3

[M+NH4]+

596.12132

211.8

[M+K]+

617.05066

216.3

[M+H-H2O]+

561.08476

191.2

[M+HCOO]-

623.08570

217.2

[M+CH3COO]-

637.10135

256.9

[M+Na-2H]-

599.06217

213.4

[M]+

578.08695

197.1

[M]-

578.08805

197.1

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

892154-76-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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