PubChemLite - 54009-73-3 (C12H8F19O5P)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

SGZKPGFLGSWOJX-UHFFFAOYSA-N

Compound name

[4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-2-hydroxy-10-(trifluoromethyl)undecyl] 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	188.2
[M+Na]+	646.96982	189.0
[M-H]-	622.97332	199.0
[M+NH4]+	642.01442	197.4
[M+K]+	662.94376	199.2
[M+H-H2O]+	606.97786	168.2
[M+HCOO]-	668.97880	203.3
[M+CH3COO]-	682.99445	248.0
[M+Na-2H]-	644.95527	183.1
[M]+	623.98005	184.6
[M]-	623.98115	184.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.98788

188.2

[M+Na]+

646.96982

189.0

[M-H]-

622.97332

199.0

[M+NH4]+

642.01442

197.4

[M+K]+

662.94376

199.2

[M+H-H2O]+

606.97786

168.2

[M+HCOO]-

668.97880

203.3

[M+CH3COO]-

682.99445

248.0

[M+Na-2H]-

644.95527

183.1

[M]+

623.98005

184.6

[M]-

623.98115

184.6

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

54009-73-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe