23790-50-3 (C18F33N3)

Structural Information

Molecular Formula

SMILES

C1(=NC(=NC(=N1)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C18F33N3/c19-4(20,7(25,26)10(31,32)13(37,38)16(43,44)45)1-52-2(5(21,22)8(27,28)11(33,34)14(39,40)17(46,47)48)54-3(53-1)6(23,24)9(29,30)12(35,36)15(41,42)18(49,50)51

InChIKey

MHDMAFIFHRRKPR-UHFFFAOYSA-N

Compound name

2,4,6-tris(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)-1,3,5-triazine

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]+	885.963816	215.1
[M+Na]+	907.945758	220.3
[M-H]-	883.949264	227.4
[M+NH4]+	902.990363	227.7
[M+K]+	923.919698	232.8
[M+H-H2O]+	867.953800	204.1
[M+HCOO]-	929.954741	233.3
[M+CH3COO]-	943.970391	275.1
[M+Na-2H]-	905.931206	219.2
[M]+	884.95599142	211.9
[M]-	884.95708858	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

885.963816

215.1

[M+Na]+

907.945758

220.3

[M-H]-

883.949264

227.4

[M+NH4]+

902.990363

227.7

[M+K]+

923.919698

232.8

[M+H-H2O]+

867.953800

204.1

[M+HCOO]-

929.954741

233.3

[M+CH3COO]-

943.970391

275.1

[M+Na-2H]-

905.931206

219.2

[M]+

884.95599142

211.9

[M]-

884.95708858

211.9

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

23790-50-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe