PubChemLite - 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]+	746.98448	204.8
[M+Na]+	768.96642	208.0
[M-H]-	744.96992	216.1
[M+NH4]+	764.01102	216.6
[M+K]+	784.94036	223.1
[M+H-H2O]+	728.97446	191.4
[M+HCOO]-	790.97540	222.0
[M+CH3COO]-	804.99105	266.4
[M+Na-2H]-	766.95187	207.4
[M]+	745.97665	202.6
[M]-	745.97775	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

746.98448

204.8

[M+Na]+

768.96642

208.0

[M-H]-

744.96992

216.1

[M+NH4]+

764.01102

216.6

[M+K]+

784.94036

223.1

[M+H-H2O]+

728.97446

191.4

[M+HCOO]-

790.97540

222.0

[M+CH3COO]-

804.99105

266.4

[M+Na-2H]-

766.95187

207.4

[M]+

745.97665

202.6

[M]-

745.97775

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

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