PubChemLite - 3-(perfluorononyl)-1,2-propanediol-1-phosphate (C12H8F19O5P)

Structural Information

Molecular Formula

SMILES

C(C(COP(=O)(O)O)O)C(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)(F)F

InChI

InChI=1S/C12H8F19O5P/c13-4(14,1-3(32)2-36-37(33,34)35)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)31/h3,32H,1-2H2,(H2,33,34,35)

InChIKey

ZYHAJXYNHIBBEH-UHFFFAOYSA-N

Compound name

(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-hydroxydodecyl) 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]+	624.98788	188.0
[M+Na]+	646.96982	188.7
[M-H]-	622.97332	198.6
[M+NH4]+	642.01442	197.1
[M+K]+	662.94376	198.9
[M+H-H2O]+	606.97786	168.0
[M+HCOO]-	668.97880	203.0
[M+CH3COO]-	682.99445	248.5
[M+Na-2H]-	644.95527	182.9
[M]+	623.98005	184.5
[M]-	623.98115	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.98788

188.0

[M+Na]+

646.96982

188.7

[M-H]-

622.97332

198.6

[M+NH4]+

642.01442

197.1

[M+K]+

662.94376

198.9

[M+H-H2O]+

606.97786

168.0

[M+HCOO]-

668.97880

203.0

[M+CH3COO]-

682.99445

248.5

[M+Na-2H]-

644.95527

182.9

[M]+

623.98005

184.5

[M]-

623.98115

184.5

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

3-(perfluorononyl)-1,2-propanediol-1-phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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