29117-08-6 (C14H14F17NO4S)

Structural Information

Molecular Formula

SMILES

CCN(CCOCCO)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/C14H14F17NO4S/c1-2-32(3-5-36-6-4-33)37(34,35)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/h33H,2-6H2,1H3

InChIKey

PITHXNPHTSFHSW-UHFFFAOYSA-N

Compound name

N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[2-(2-hydroxyethoxy)ethyl]octane-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]+	616.044506	190.3
[M+Na]+	638.026448	194.1
[M-H]-	614.029954	199.3
[M+NH4]+	633.071053	201.8
[M+K]+	654.000388	204.2
[M+H-H2O]+	598.034490	178.1
[M+HCOO]-	660.035431	206.5
[M+CH3COO]-	674.051081	253.3
[M+Na-2H]-	636.011896	187.1
[M]+	615.03668142	190.3
[M]-	615.03777858	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.044506

190.3

[M+Na]+

638.026448

194.1

[M-H]-

614.029954

199.3

[M+NH4]+

633.071053

201.8

[M+K]+

654.000388

204.2

[M+H-H2O]+

598.034490

178.1

[M+HCOO]-

660.035431

206.5

[M+CH3COO]-

674.051081

253.3

[M+Na-2H]-

636.011896

187.1

[M]+

615.03668142

190.3

[M]-

615.03777858

190.3

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

29117-08-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe