PubChemLite - U-ether-sf5 (C9HF21O4S2)

Structural Information

Molecular Formula

SMILES

C(=C(/OC(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)\F)(\C(C(C(C(F)(F)S(F)(F)(F)(F)F)(F)F)(F)F)(F)F)/F

InChI

InChI=1S/C9HF21O4S2/c10-1(2(11)34-7(20,21)6(18,19)8(22,23)35(31,32)33)3(12,13)4(14,15)5(16,17)9(24,25)36(26,27,28,29)30/h(H,31,32,33)/b2-1-

InChIKey

ZFMFOUYKSHPZMG-UPHRSURJSA-N

Compound name

3-[(E)-1,2,3,3,4,4,5,5,6,6-decafluoro-6-(pentafluoro-lambda6-sulfanyl)hex-1-enoxy]-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

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]+	636.90538	191.5
[M+Na]+	658.88732	193.5
[M-H]-	634.89082	197.9
[M+NH4]+	653.93192	202.3
[M+K]+	674.86126	204.3
[M+H-H2O]+	618.89536	181.7
[M+HCOO]-	680.89630	204.2
[M+CH3COO]-	694.91195	247.2
[M+Na-2H]-	656.87277	189.5
[M]+	635.89755	189.6
[M]-	635.89865	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

636.90538

191.5

[M+Na]+

658.88732

193.5

[M-H]-

634.89082

197.9

[M+NH4]+

653.93192

202.3

[M+K]+

674.86126

204.3

[M+H-H2O]+

618.89536

181.7

[M+HCOO]-

680.89630

204.2

[M+CH3COO]-

694.91195

247.2

[M+Na-2H]-

656.87277

189.5

[M]+

635.89755

189.6

[M]-

635.89865

189.6

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

U-ether-sf5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe