94158-68-6 (C19H5F33O)

Structural Information

Molecular Formula

SMILES

C1C(O1)CC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C19H5F33O/c20-4(21,1-3-2-53-3)5(22,23)6(24,25)7(26,27)8(28,29)9(30,31)10(32,33)11(34,35)12(36,37)13(38,39)14(40,41)15(42,43)16(44,45)17(46,47)18(48,49)19(50,51)52/h3H,1-2H2

InChIKey

RKMNPJDKZVNTFV-UHFFFAOYSA-N

Compound name

2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-tritriacontafluoroheptadecyl)oxirane

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]+	876.988576	227.3
[M+Na]+	898.970518	230.7
[M-H]-	874.974024	238.7
[M+NH4]+	894.015123	239.3
[M+K]+	914.944458	245.1
[M+H-H2O]+	858.978560	216.4
[M+HCOO]-	920.979501	244.7
[M+CH3COO]-	934.995151	273.6
[M+Na-2H]-	896.955966	230.7
[M]+	875.98075142	227.9
[M]-	875.98184858	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

876.988576

227.3

[M+Na]+

898.970518

230.7

[M-H]-

874.974024

238.7

[M+NH4]+

894.015123

239.3

[M+K]+

914.944458

245.1

[M+H-H2O]+

858.978560

216.4

[M+HCOO]-

920.979501

244.7

[M+CH3COO]-

934.995151

273.6

[M+Na-2H]-

896.955966

230.7

[M]+

875.98075142

227.9

[M]-

875.98184858

227.9

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

94158-68-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe