Schembl1006453 (C14HF29O)

Structural Information

Molecular Formula

SMILES

C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(C(C(O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C14HF29O/c15-1(16,3(19,20)5(23,24)7(27,28)9(31,32)11(35,36)13(39,40)41)2(17,18)4(21,22)6(25,26)8(29,30)10(33,34)12(37,38)14(42,43)44/h44H

InChIKey

TXMPTAHATHTQKU-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecan-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]+	736.963676	198.0
[M+Na]+	758.945618	200.2
[M-H]-	734.949124	209.4
[M+NH4]+	753.990223	208.8
[M+K]+	774.919558	215.1
[M+H-H2O]+	718.953660	184.2
[M+HCOO]-	780.954601	214.4
[M+CH3COO]-	794.970251	263.4
[M+Na-2H]-	756.931066	200.5
[M]+	735.95585142	195.4
[M]-	735.95694858	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

736.963676

198.0

[M+Na]+

758.945618

200.2

[M-H]-

734.949124

209.4

[M+NH4]+

753.990223

208.8

[M+K]+

774.919558

215.1

[M+H-H2O]+

718.953660

184.2

[M+HCOO]-

780.954601

214.4

[M+CH3COO]-

794.970251

263.4

[M+Na-2H]-

756.931066

200.5

[M]+

735.95585142

195.4

[M]-

735.95694858

195.4

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

Schembl1006453

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe