PubChemLite - 94200-57-4 (C15H6F27O4P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H6F27O4P/c16-3(17,1-2-46-47(43,44)45)5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)12(33,34)10(29,30)8(25,26)6(21,22)4(18,14(37,38)39)15(40,41)42/h1-2H2,(H2,43,44,45)

InChIKey

RJFPCNLXFAGIGO-UHFFFAOYSA-N

Compound name

[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-tetracosafluoro-13-(trifluoromethyl)tetradecyl] 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]+	794.96458	216.3
[M+Na]+	816.94652	216.5
[M-H]-	792.95002	229.1
[M+NH4]+	811.99112	227.6
[M+K]+	832.92046	230.9
[M+H-H2O]+	776.95456	196.5
[M+HCOO]-	838.95550	232.0
[M+CH3COO]-	852.97115	267.2
[M+Na-2H]-	814.93197	214.2
[M]+	793.95675	213.9
[M]-	793.95785	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

794.96458

216.3

[M+Na]+

816.94652

216.5

[M-H]-

792.95002

229.1

[M+NH4]+

811.99112

227.6

[M+K]+

832.92046

230.9

[M+H-H2O]+

776.95456

196.5

[M+HCOO]-

838.95550

232.0

[M+CH3COO]-

852.97115

267.2

[M+Na-2H]-

814.93197

214.2

[M]+

793.95675

213.9

[M]-

793.95785

213.9

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

94200-57-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe