PubChemLite - 94158-67-5 (C17H5F29O)

Structural Information

Molecular Formula

SMILES

C1C(O1)CC(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)F)(F)F)(F)F

InChI

InChI=1S/C17H5F29O/c18-4(19,1-3-2-47-3)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)14(38,39)15(40,41)16(42,43)17(44,45)46/h3H,1-2H2

InChIKey

WCTXFFMYNHVNSS-UHFFFAOYSA-N

Compound name

2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosafluoropentadecyl)oxirane

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]+	776.99501	212.4
[M+Na]+	798.97695	217.0
[M-H]-	774.98045	223.1
[M+NH4]+	794.02155	224.7
[M+K]+	814.95089	230.5
[M+H-H2O]+	758.98499	201.5
[M+HCOO]-	820.98593	232.1
[M+CH3COO]-	835.00158	268.4
[M+Na-2H]-	796.96240	215.3
[M]+	775.98718	214.8
[M]-	775.98828	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

776.99501

212.4

[M+Na]+

798.97695

217.0

[M-H]-

774.98045

223.1

[M+NH4]+

794.02155

224.7

[M+K]+

814.95089

230.5

[M+H-H2O]+

758.98499

201.5

[M+HCOO]-

820.98593

232.1

[M+CH3COO]-

835.00158

268.4

[M+Na-2H]-

796.96240

215.3

[M]+

775.98718

214.8

[M]-

775.98828

214.8

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

94158-67-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe