PubChemLite - Perfluoro-3,3'-(piperazine-1,4-diyl)dipropanoic acid (C10H2F16N2O4)

Structural Information

Molecular Formula

SMILES

C(=O)(C(C(N1C(C(N(C(C1(F)F)(F)F)C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O

InChI

InChI=1S/C10H2F16N2O4/c11-3(12,1(29)30)5(15,16)27-7(19,20)9(23,24)28(10(25,26)8(27,21)22)6(17,18)4(13,14)2(31)32/h(H,29,30)(H,31,32)

InChIKey

ATEOLKSFBUQJLT-UHFFFAOYSA-N

Compound name

3-[4-(2-carboxy-1,1,2,2-tetrafluoroethyl)-2,2,3,3,5,5,6,6-octafluoropiperazin-1-yl]-2,2,3,3-tetrafluoropropanoic acid

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]+	518.98318	187.8
[M+Na]+	540.96512	201.0
[M-H]-	516.96862	170.8
[M+NH4]+	536.00972	197.4
[M+K]+	556.93906	197.9
[M+H-H2O]+	500.97316	177.0
[M+HCOO]-	562.97410	179.9
[M+CH3COO]-	576.98975	235.0
[M+Na-2H]-	538.95057	189.3
[M]+	517.97535	165.5
[M]-	517.97645	165.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.98318

187.8

[M+Na]+

540.96512

201.0

[M-H]-

516.96862

170.8

[M+NH4]+

536.00972

197.4

[M+K]+

556.93906

197.9

[M+H-H2O]+

500.97316

177.0

[M+HCOO]-

562.97410

179.9

[M+CH3COO]-

576.98975

235.0

[M+Na-2H]-

538.95057

189.3

[M]+

517.97535

165.5

[M]-

517.97645

165.5

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

Perfluoro-3,3'-(piperazine-1,4-diyl)dipropanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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