PubChemLite - 94158-69-7 (C11H8F17O5P)

Structural Information

Molecular Formula

SMILES

C(C(COP(=O)(O)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/C11H8F17O5P/c12-4(13,1-3(29)2-33-34(30,31)32)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3,29H,1-2H2,(H2,30,31,32)

InChIKey

ZAAFLQNFGSTNRW-UHFFFAOYSA-N

Compound name

(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl) dihydrogen phosphate

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]+	574.99104	179.4
[M+Na]+	596.97298	180.5
[M-H]-	572.97648	188.9
[M+NH4]+	592.01758	187.6
[M+K]+	612.94692	189.0
[M+H-H2O]+	556.98102	160.0
[M+HCOO]-	618.98196	194.9
[M+CH3COO]-	632.99761	241.4
[M+Na-2H]-	594.95843	173.9
[M]+	573.98321	175.5
[M]-	573.98431	175.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.99104

179.4

[M+Na]+

596.97298

180.5

[M-H]-

572.97648

188.9

[M+NH4]+

592.01758

187.6

[M+K]+

612.94692

189.0

[M+H-H2O]+

556.98102

160.0

[M+HCOO]-

618.98196

194.9

[M+CH3COO]-

632.99761

241.4

[M+Na-2H]-

594.95843

173.9

[M]+

573.98321

175.5

[M]-

573.98431

175.5

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

94158-69-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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