PubChemLite - 544418-04-4 (C19H10F17NO3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)OC(=O)N2CCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C19H10F17NO3/c20-12(21,6-3-7-37-9-5-2-1-4-8(9)10(38)40-11(37)39)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-2,4-5H,3,6-7H2

InChIKey

JRKNOQQQWMFWME-UHFFFAOYSA-N

Compound name

1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-3,1-benzoxazine-2,4-dione

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]+	624.04622	234.3
[M+Na]+	646.02816	245.1
[M-H]-	622.03166	220.9
[M+NH4]+	641.07276	234.7
[M+K]+	662.00210	239.8
[M+H-H2O]+	606.03620	216.0
[M+HCOO]-	668.03714	224.6
[M+CH3COO]-	682.05279	256.2
[M+Na-2H]-	644.01361	237.7
[M]+	623.03839	213.4
[M]-	623.03949	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.04622

234.3

[M+Na]+

646.02816

245.1

[M-H]-

622.03166

220.9

[M+NH4]+

641.07276

234.7

[M+K]+

662.00210

239.8

[M+H-H2O]+

606.03620

216.0

[M+HCOO]-

668.03714

224.6

[M+CH3COO]-

682.05279

256.2

[M+Na-2H]-

644.01361

237.7

[M]+

623.03839

213.4

[M]-

623.03949

213.4

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

544418-04-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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