Einecs 264-077-4 (C16H8F27O5P)

Structural Information

Molecular Formula

SMILES

C(C(COP(=O)(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/C16H8F27O5P/c17-4(18,1-3(44)2-48-49(45,46)47)6(20,21)8(24,25)10(28,29)12(32,33)14(36,37)13(34,35)11(30,31)9(26,27)7(22,23)5(19,15(38,39)40)16(41,42)43/h3,44H,1-2H2,(H2,45,46,47)

InChIKey

NZFUNOLSROCOSD-UHFFFAOYSA-N

Compound name

[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-2-hydroxy-14-(trifluoromethyl)pentadecyl] 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]+	824.975106	223.2
[M+Na]+	846.957048	222.6
[M-H]-	822.960554	236.9
[M+NH4]+	842.001653	234.5
[M+K]+	862.930988	237.5
[M+H-H2O]+	806.965090	203.0
[M+HCOO]-	868.966031	235.9
[M+CH3COO]-	882.981681	268.9
[M+Na-2H]-	844.942496	220.1
[M]+	823.96728142	220.5
[M]-	823.96837858	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

824.975106

223.2

[M+Na]+

846.957048

222.6

[M-H]-

822.960554

236.9

[M+NH4]+

842.001653

234.5

[M+K]+

862.930988

237.5

[M+H-H2O]+

806.965090

203.0

[M+HCOO]-

868.966031

235.9

[M+CH3COO]-

882.981681

268.9

[M+Na-2H]-

844.942496

220.1

[M]+

823.96728142

220.5

[M]-

823.96837858

220.5

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

Einecs 264-077-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe