PubChemLite - Dpas n=13 (C16HF31O)

Structural Information

Molecular Formula

SMILES

C(=C(/C(F)(F)F)\F)(\C(C(C(C(C(C(C(C(C(C(C(C(C(O)(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/C16HF31O/c17-1(2(18)4(21,22)23)3(19,20)5(24,25)6(26,27)7(28,29)8(30,31)9(32,33)10(34,35)11(36,37)12(38,39)13(40,41)14(42,43)15(44,45)16(46,47)48/h48H/b2-1+

InChIKey

UJPHLTJQINHILM-OWOJBTEDSA-N

Compound name

(E)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,16,16,16-hentriacontafluorohexadec-14-en-1-ol

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]+	798.96053	213.6
[M+Na]+	820.94247	216.3
[M-H]-	796.94597	226.3
[M+NH4]+	815.98707	225.8
[M+K]+	836.91641	231.6
[M+H-H2O]+	780.95051	200.9
[M+HCOO]-	842.95145	226.2
[M+CH3COO]-	856.96710	268.1
[M+Na-2H]-	818.92792	216.1
[M]+	797.95270	209.3
[M]-	797.95380	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

798.96053

213.6

[M+Na]+

820.94247

216.3

[M-H]-

796.94597

226.3

[M+NH4]+

815.98707

225.8

[M+K]+

836.91641

231.6

[M+H-H2O]+

780.95051

200.9

[M+HCOO]-

842.95145

226.2

[M+CH3COO]-

856.96710

268.1

[M+Na-2H]-

818.92792

216.1

[M]+

797.95270

209.3

[M]-

797.95380

209.3

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

Dpas n=13

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe