104564-28-5 (C16H3F29)

Structural Information

Molecular Formula

SMILES

C=CC(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

InChI

InChI=1S/C16H3F29/c1-2-3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)15(41,42)16(43,44)45/h2H,1H2

InChIKey

TXLLWUJNKSALQH-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadec-1-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]+	746.984476	204.8
[M+Na]+	768.966418	208.0
[M-H]-	744.969924	216.1
[M+NH4]+	764.011023	216.6
[M+K]+	784.940358	223.1
[M+H-H2O]+	728.974460	191.4
[M+HCOO]-	790.975401	222.0
[M+CH3COO]-	804.991051	266.4
[M+Na-2H]-	766.951866	207.4
[M]+	745.97665142	202.6
[M]-	745.97774858	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

746.984476

204.8

[M+Na]+

768.966418

208.0

[M-H]-

744.969924

216.1

[M+NH4]+

764.011023

216.6

[M+K]+

784.940358

223.1

[M+H-H2O]+

728.974460

191.4

[M+HCOO]-

790.975401

222.0

[M+CH3COO]-

804.991051

266.4

[M+Na-2H]-

766.951866

207.4

[M]+

745.97665142

202.6

[M]-

745.97774858

202.6

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

104564-28-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe