PubChemLite - 94158-66-4 (C15H5F25O)

Structural Information

Molecular Formula

SMILES

C1C(O1)CC(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

InChI

InChI=1S/C15H5F25O/c16-4(17,1-3-2-41-3)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)15(38,39)40/h3H,1-2H2

InChIKey

QAXVXGRPJJMLJF-UHFFFAOYSA-N

Compound name

2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecyl)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]+	677.00142	197.6
[M+Na]+	698.98336	203.4
[M-H]-	674.98686	207.0
[M+NH4]+	694.02796	209.5
[M+K]+	714.95730	215.3
[M+H-H2O]+	658.99140	187.3
[M+HCOO]-	720.99234	219.4
[M+CH3COO]-	735.00799	260.3
[M+Na-2H]-	696.96881	199.7
[M]+	675.99359	201.2
[M]-	675.99469	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

677.00142

197.6

[M+Na]+

698.98336

203.4

[M-H]-

674.98686

207.0

[M+NH4]+

694.02796

209.5

[M+K]+

714.95730

215.3

[M+H-H2O]+

658.99140

187.3

[M+HCOO]-

720.99234

219.4

[M+CH3COO]-

735.00799

260.3

[M+Na-2H]-

696.96881

199.7

[M]+

675.99359

201.2

[M]-

675.99469

201.2

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

94158-66-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe