PubChemLite - Clpflcas_i n=12 (C13HClF24O2)

Structural Information

Molecular Formula

SMILES

C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O

InChI

InChI=1S/C13HClF24O2/c14-13(37,38)12(35,36)11(33,34)10(31,32)9(29,30)8(27,28)7(25,26)6(23,24)5(21,22)4(19,20)3(17,18)2(15,16)1(39)40/h(H,39,40)

InChIKey

OIDYQZMTSBTBBP-UHFFFAOYSA-N

Compound name

13-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-tetracosafluorotridecanoic 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]+	680.93544	188.7
[M+Na]+	702.91738	192.3
[M-H]-	678.92088	201.2
[M+NH4]+	697.96198	201.0
[M+K]+	718.89132	206.2
[M+H-H2O]+	662.92542	175.6
[M+HCOO]-	724.92636	205.4
[M+CH3COO]-	738.94201	257.6
[M+Na-2H]-	700.90283	190.2
[M]+	679.92761	189.1
[M]-	679.92871	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

680.93544

188.7

[M+Na]+

702.91738

192.3

[M-H]-

678.92088

201.2

[M+NH4]+

697.96198

201.0

[M+K]+

718.89132

206.2

[M+H-H2O]+

662.92542

175.6

[M+HCOO]-

724.92636

205.4

[M+CH3COO]-

738.94201

257.6

[M+Na-2H]-

700.90283

190.2

[M]+

679.92761

189.1

[M]-

679.92871

189.1

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

Clpflcas_i n=12

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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