PubChemLite - 77620-64-5 (C14H12F17NO3S)

Structural Information

Molecular Formula

SMILES

CCCN(CC1CO1)S(=O)(=O)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

InChI

InChI=1S/C14H12F17NO3S/c1-2-3-32(4-6-5-35-6)36(33,34)14(30,31)12(25,26)10(21,22)8(17,18)7(15,16)9(19,20)11(23,24)13(27,28)29/h6H,2-5H2,1H3

InChIKey

HEAWIZXIWLKJKG-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(oxiran-2-ylmethyl)-N-propyloctane-1-sulfonamide

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]+	598.03398	192.6
[M+Na]+	620.01592	200.8
[M-H]-	596.01942	201.4
[M+NH4]+	615.06052	205.9
[M+K]+	635.98986	208.6
[M+H-H2O]+	580.02396	184.7
[M+HCOO]-	642.02490	215.1
[M+CH3COO]-	656.04055	252.8
[M+Na-2H]-	618.00137	192.1
[M]+	597.02615	199.5
[M]-	597.02725	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.03398

192.6

[M+Na]+

620.01592

200.8

[M-H]-

596.01942

201.4

[M+NH4]+

615.06052

205.9

[M+K]+

635.98986

208.6

[M+H-H2O]+

580.02396

184.7

[M+HCOO]-

642.02490

215.1

[M+CH3COO]-

656.04055

252.8

[M+Na-2H]-

618.00137

192.1

[M]+

597.02615

199.5

[M]-

597.02725

199.5

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

77620-64-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe