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]+	776.995006	212.4
[M+Na]+	798.976948	217.0
[M-H]-	774.980454	223.1
[M+NH4]+	794.021553	224.7
[M+K]+	814.950888	230.5
[M+H-H2O]+	758.984990	201.5
[M+HCOO]-	820.985931	232.1
[M+CH3COO]-	835.001581	268.4
[M+Na-2H]-	796.962396	215.3
[M]+	775.98718142	214.8
[M]-	775.98827858	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

776.995006

212.4

[M+Na]+

798.976948

217.0

[M-H]-

774.980454

223.1

[M+NH4]+

794.021553

224.7

[M+K]+

814.950888

230.5

[M+H-H2O]+

758.984990

201.5

[M+HCOO]-

820.985931

232.1

[M+CH3COO]-

835.001581

268.4

[M+Na-2H]-

796.962396

215.3

[M]+

775.98718142

214.8

[M]-

775.98827858

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