Tris(1h,1h,7h-perfluoroheptyl)borate (C21H9BF36O3)

Structural Information

Molecular Formula

SMILES

B(OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C21H9BF36O3/c23-4(24)10(35,36)16(47,48)19(53,54)13(41,42)7(29,30)1-59-22(60-2-8(31,32)14(43,44)20(55,56)17(49,50)11(37,38)5(25)26)61-3-9(33,34)15(45,46)21(57,58)18(51,52)12(39,40)6(27)28/h4-6H,1-3H2

InChIKey

AOJGQRGFSVLKJC-UHFFFAOYSA-N

Compound name

tris(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) borate

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]+	1005.014236	249.1
[M+Na]+	1026.996178	250.8
[M-H]-	1002.999684	262.3
[M+NH4]+	1022.040783	263.2
[M+K]+	1042.970118	267.3
[M+H-H2O]+	987.004220	238.3
[M+HCOO]-	1049.005161	256.8
[M+CH3COO]-	1063.020811	282.3
[M+Na-2H]-	1024.981626	250.8
[M]+	1004.00641142	243.7
[M]-	1004.00750858	243.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1005.014236

249.1

[M+Na]+

1026.996178

250.8

[M-H]-

1002.999684

262.3

[M+NH4]+

1022.040783

263.2

[M+K]+

1042.970118

267.3

[M+H-H2O]+

987.004220

238.3

[M+HCOO]-

1049.005161

256.8

[M+CH3COO]-

1063.020811

282.3

[M+Na-2H]-

1024.981626

250.8

[M]+

1004.00641142

243.7

[M]-

1004.00750858

243.7

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

Tris(1h,1h,7h-perfluoroheptyl)borate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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