PubChemLite - 93894-66-7 (C12H10F17NO4S)

Structural Information

Molecular Formula

SMILES

C(CO)N(CCO)S(=O)(=O)C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C12H10F17NO4S/c13-5(10(22,23)24,11(25,26)27)6(14,15)7(16,17)8(18,19)9(20,21)12(28,29)35(33,34)30(1-3-31)2-4-32/h31-32H,1-4H2

InChIKey

AGKZAFDQVNHYRO-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,7,7,7-tetradecafluoro-N,N-bis(2-hydroxyethyl)-6-(trifluoromethyl)heptane-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]+	588.01318	181.1
[M+Na]+	609.99512	184.5
[M-H]-	585.99862	190.5
[M+NH4]+	605.03972	190.8
[M+K]+	625.96906	193.9
[M+H-H2O]+	570.00316	168.2
[M+HCOO]-	632.00410	196.8
[M+CH3COO]-	646.01975	246.0
[M+Na-2H]-	607.98057	178.3
[M]+	587.00535	180.1
[M]-	587.00645	180.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.01318

181.1

[M+Na]+

609.99512

184.5

[M-H]-

585.99862

190.5

[M+NH4]+

605.03972

190.8

[M+K]+

625.96906

193.9

[M+H-H2O]+

570.00316

168.2

[M+HCOO]-

632.00410

196.8

[M+CH3COO]-

646.01975

246.0

[M+Na-2H]-

607.98057

178.3

[M]+

587.00535

180.1

[M]-

587.00645

180.1

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

93894-66-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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