94200-54-1 (C16H6F29O4P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H6F29O4P/c17-3(18,1-2-49-50(46,47)48)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)15(41,42)16(43,44)45/h1-2H2,(H2,46,47,48)

InChIKey

QIZXNATWTHMMHR-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecyl 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]+	844.961316	224.5
[M+Na]+	866.943258	224.5
[M-H]-	842.946764	237.7
[M+NH4]+	861.987863	236.0
[M+K]+	882.917198	239.5
[M+H-H2O]+	826.951300	205.2
[M+HCOO]-	888.952241	239.3
[M+CH3COO]-	902.967891	271.0
[M+Na-2H]-	864.928706	223.0
[M]+	843.95349142	222.0
[M]-	843.95458858	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

844.961316

224.5

[M+Na]+

866.943258

224.5

[M-H]-

842.946764

237.7

[M+NH4]+

861.987863

236.0

[M+K]+

882.917198

239.5

[M+H-H2O]+

826.951300

205.2

[M+HCOO]-

888.952241

239.3

[M+CH3COO]-

902.967891

271.0

[M+Na-2H]-

864.928706

223.0

[M]+

843.95349142

222.0

[M]-

843.95458858

222.0

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

94200-54-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe