PubChemLite - (2-perfluorooctylethyl)isopropoxycarbonyloxyiminophenylacetonitrile (C22H15F17N2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H15F17N2O3/c1-14(2,43-13(42)44-41-12(10-40)11-6-4-3-5-7-11)8-9-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h3-7H,8-9H2,1-2H3

InChIKey

NFEFLNJWJYPWIZ-UHFFFAOYSA-N

Compound name

[[cyano(phenyl)methylidene]amino] (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-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]+	679.08838	213.1
[M+Na]+	701.07032	222.4
[M-H]-	677.07382	226.1
[M+NH4]+	696.11492	227.8
[M+K]+	717.04426	229.1
[M+H-H2O]+	661.07836	204.7
[M+HCOO]-	723.07930	230.7
[M+CH3COO]-	737.09495	268.7
[M+Na-2H]-	699.05577	212.6
[M]+	678.08055	211.6
[M]-	678.08165	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.08838

213.1

[M+Na]+

701.07032

222.4

[M-H]-

677.07382

226.1

[M+NH4]+

696.11492

227.8

[M+K]+

717.04426

229.1

[M+H-H2O]+

661.07836

204.7

[M+HCOO]-

723.07930

230.7

[M+CH3COO]-

737.09495

268.7

[M+Na-2H]-

699.05577

212.6

[M]+

678.08055

211.6

[M]-

678.08165

211.6

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

(2-perfluorooctylethyl)isopropoxycarbonyloxyiminophenylacetonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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