Dtxsid50896692 (C18H2F34)

Structural Information

Molecular Formula

SMILES

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)\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

InChI

InChI=1S/C18H2F34/c19-3(20,5(23,24)7(27,28)9(31,32)11(35,36)13(39,40)15(43,44)17(47,48)49)1-2-4(21,22)6(25,26)8(29,30)10(33,34)12(37,38)14(41,42)16(45,46)18(50,51)52/h1-2H/b2-1+

InChIKey

COSIKBRYNURQMV-OWOJBTEDSA-N

Compound name

(E)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tetratriacontafluorooctadec-9-ene

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]+	864.968636	220.6
[M+Na]+	886.950578	222.8
[M-H]-	862.954084	232.4
[M+NH4]+	881.995183	232.1
[M+K]+	902.924518	238.3
[M+H-H2O]+	846.958620	207.9
[M+HCOO]-	908.959561	235.7
[M+CH3COO]-	922.975211	272.1
[M+Na-2H]-	884.936026	224.2
[M]+	863.96081142	216.4
[M]-	863.96190858	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

864.968636

220.6

[M+Na]+

886.950578

222.8

[M-H]-

862.954084

232.4

[M+NH4]+

881.995183

232.1

[M+K]+

902.924518

238.3

[M+H-H2O]+

846.958620

207.9

[M+HCOO]-

908.959561

235.7

[M+CH3COO]-

922.975211

272.1

[M+Na-2H]-

884.936026

224.2

[M]+

863.96081142

216.4

[M]-

863.96190858

216.4

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

Dtxsid50896692

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe