57678-07-6 (C14H6F25O4P)

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)(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/C14H6F25O4P/c15-3(16,1-2-43-44(40,41)42)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)39/h1-2H2,(H2,40,41,42)

InChIKey

ROUGOWJCVFOXHO-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecyl 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]+	744.967726	207.6
[M+Na]+	766.949668	208.1
[M-H]-	742.953174	219.8
[M+NH4]+	761.994273	218.6
[M+K]+	782.923608	221.7
[M+H-H2O]+	726.957710	187.6
[M+HCOO]-	788.958651	224.1
[M+CH3COO]-	802.974301	263.5
[M+Na-2H]-	764.935116	204.9
[M]+	743.95990142	205.2
[M]-	743.96099858	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

744.967726

207.6

[M+Na]+

766.949668

208.1

[M-H]-

742.953174

219.8

[M+NH4]+

761.994273

218.6

[M+K]+

782.923608

221.7

[M+H-H2O]+

726.957710

187.6

[M+HCOO]-

788.958651

224.1

[M+CH3COO]-

802.974301

263.5

[M+Na-2H]-

764.935116

204.9

[M]+

743.95990142

205.2

[M]-

743.96099858

205.2

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

57678-07-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe