Ns00011102 (C14H4F24O2)

Structural Information

Molecular Formula

SMILES

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)C(=O)O

InChI

InChI=1S/C14H4F24O2/c15-2(1-3(39)40)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)14(36,37)38/h2H,1H2,(H,39,40)

InChIKey

ZJROEBVHBRPCSG-UHFFFAOYSA-N

Compound name

3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-tetracosafluorotetradecanoic acid

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]+	660.990076	192.5
[M+Na]+	682.972018	196.2
[M-H]-	658.975524	204.0
[M+NH4]+	678.016623	204.6
[M+K]+	698.945958	209.6
[M+H-H2O]+	642.980060	180.0
[M+HCOO]-	704.981001	206.7
[M+CH3COO]-	718.996651	257.2
[M+Na-2H]-	680.957466	193.0
[M]+	659.98225142	189.6
[M]-	659.98334858	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

660.990076

192.5

[M+Na]+

682.972018

196.2

[M-H]-

658.975524

204.0

[M+NH4]+

678.016623

204.6

[M+K]+

698.945958

209.6

[M+H-H2O]+

642.980060

180.0

[M+HCOO]-

704.981001

206.7

[M+CH3COO]-

718.996651

257.2

[M+Na-2H]-

680.957466

193.0

[M]+

659.98225142

189.6

[M]-

659.98334858

189.6

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

Ns00011102

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe