231630-88-9 (C20HF35N2O)

Structural Information

Molecular Formula

SMILES

C1=C(N(N=C1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C20HF35N2O/c21-5(22,8(27,28)11(33,34)13(37,38)16(43,44)19(50,51)52)2-1-3(57(56-2)4(58)7(25,26)10(31,32)15(41,42)18(47,48)49)6(23,24)9(29,30)12(35,36)14(39,40)17(45,46)20(53,54)55/h1H

InChIKey

RZZCMOKELUIWLJ-UHFFFAOYSA-N

Compound name

1-[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazol-1-yl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one

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]+	950.960276	232.2
[M+Na]+	972.942218	237.1
[M-H]-	948.945724	245.8
[M+NH4]+	967.986823	245.6
[M+K]+	988.916158	250.3
[M+H-H2O]+	932.950260	221.3
[M+HCOO]-	994.951201	247.4
[M+CH3COO]-	1008.966851	276.9
[M+Na-2H]-	970.927666	235.6
[M]+	949.95245142	228.3
[M]-	949.95354858	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

950.960276

232.2

[M+Na]+

972.942218

237.1

[M-H]-

948.945724

245.8

[M+NH4]+

967.986823

245.6

[M+K]+

988.916158

250.3

[M+H-H2O]+

932.950260

221.3

[M+HCOO]-

994.951201

247.4

[M+CH3COO]-

1008.966851

276.9

[M+Na-2H]-

970.927666

235.6

[M]+

949.95245142

228.3

[M]-

949.95354858

228.3

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

231630-88-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe