PubChemLite - N-betaine propyl perfluoroheptane amide (C14H16F13N2O3)

Structural Information

Molecular Formula

SMILES

C[N+](C)(CCCNC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)O

InChI

InChI=1S/C14H15F13N2O3/c1-29(2,6-7(30)31)5-3-4-28-8(32)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3-6H2,1-2H3,(H-,28,30,31,32)/p+1

InChIKey

ZLXHLIZSFKQSIT-UHFFFAOYSA-O

Compound name

carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azanium

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]+	508.10262	193.3
[M+Na]+	530.08456	200.6
[M-H]-	506.08806	205.1
[M+NH4]+	525.12916	202.7
[M+K]+	546.05850	204.1
[M+H-H2O]+	490.09260	178.7
[M+HCOO]-	552.09354	209.6
[M+CH3COO]-	566.10919	236.2
[M+Na-2H]-	528.07001	189.0
[M]+	507.09479	187.6
[M]-	507.09589	187.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.10262

193.3

[M+Na]+

530.08456

200.6

[M-H]-

506.08806

205.1

[M+NH4]+

525.12916

202.7

[M+K]+

546.05850

204.1

[M+H-H2O]+

490.09260

178.7

[M+HCOO]-

552.09354

209.6

[M+CH3COO]-

566.10919

236.2

[M+Na-2H]-

528.07001

189.0

[M]+

507.09479

187.6

[M]-

507.09589

187.6

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

N-betaine propyl perfluoroheptane amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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