PubChemLite - 2262-49-9 (C14H14F17NO4S)

Structural Information

Molecular Formula

SMILES

CCCN(CC(CO)O)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/c1-2-3-32(4-6(34)5-33)37(35,36)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/h6,33-34H,2-5H2,1H3

InChIKey

JBUOTOPAJZUSGM-UHFFFAOYSA-N

Compound name

N-(2,3-dihydroxypropyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-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]+	616.04451	190.9
[M+Na]+	638.02645	194.3
[M-H]-	614.02995	200.8
[M+NH4]+	633.07105	201.7
[M+K]+	654.00039	204.8
[M+H-H2O]+	598.03449	178.2
[M+HCOO]-	660.03543	203.7
[M+CH3COO]-	674.05108	251.8
[M+Na-2H]-	636.01190	187.4
[M]+	615.03668	189.9
[M]-	615.03778	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.04451

190.9

[M+Na]+

638.02645

194.3

[M-H]-

614.02995

200.8

[M+NH4]+

633.07105

201.7

[M+K]+

654.00039

204.8

[M+H-H2O]+

598.03449

178.2

[M+HCOO]-

660.03543

203.7

[M+CH3COO]-

674.05108

251.8

[M+Na-2H]-

636.01190

187.4

[M]+

615.03668

189.9

[M]-

615.03778

189.9

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

2262-49-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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