Dtxsid80881874 (C20H16F26)

Structural Information

Molecular Formula

SMILES

C(CCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C20H16F26/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)7-5-3-1-2-4-6-8-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h1-8H2

InChIKey

PKYNELLVMYUQCU-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,15,15,16,16,17,17,18,18,19,19,20,20,20-hexacosafluoroicosane

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]+	751.090976	210.7
[M+Na]+	773.072918	213.6
[M-H]-	749.076424	218.6
[M+NH4]+	768.117523	221.5
[M+K]+	789.046858	229.0
[M+H-H2O]+	733.080960	197.2
[M+HCOO]-	795.081901	227.1
[M+CH3COO]-	809.097551	270.6
[M+Na-2H]-	771.058366	210.1
[M]+	750.08315142	208.1
[M]-	750.08424858	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.090976

210.7

[M+Na]+

773.072918

213.6

[M-H]-

749.076424

218.6

[M+NH4]+

768.117523

221.5

[M+K]+

789.046858

229.0

[M+H-H2O]+

733.080960

197.2

[M+HCOO]-

795.081901

227.1

[M+CH3COO]-

809.097551

270.6

[M+Na-2H]-

771.058366

210.1

[M]+

750.08315142

208.1

[M]-

750.08424858

208.1

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

Dtxsid80881874

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe