36554-97-9 (C17H2F30O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H2F30O2/c18-4(19,6(22,23)8(26,27)10(30,31)12(34,35)14(38,39)16(42,43)44)2(48)1-3(49)5(20,21)7(24,25)9(28,29)11(32,33)13(36,37)15(40,41)17(45,46)47/h1H2

InChIKey

ZXHJIRSEEIEAQG-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-triacontafluoroheptadecane-8,10-dione

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]+	808.964876	217.9
[M+Na]+	830.946818	221.1
[M-H]-	806.950324	231.8
[M+NH4]+	825.991423	232.1
[M+K]+	846.920758	236.5
[M+H-H2O]+	790.954860	205.4
[M+HCOO]-	852.955801	231.6
[M+CH3COO]-	866.971451	270.3
[M+Na-2H]-	828.932266	220.1
[M]+	807.95705142	215.1
[M]-	807.95814858	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

808.964876

217.9

[M+Na]+

830.946818

221.1

[M-H]-

806.950324

231.8

[M+NH4]+

825.991423

232.1

[M+K]+

846.920758

236.5

[M+H-H2O]+

790.954860

205.4

[M+HCOO]-

852.955801

231.6

[M+CH3COO]-

866.971451

270.3

[M+Na-2H]-

828.932266

220.1

[M]+

807.95705142

215.1

[M]-

807.95814858

215.1

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

36554-97-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe