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]+	680.935436	188.7
[M+Na]+	702.917378	192.3
[M-H]-	678.920884	201.2
[M+NH4]+	697.961983	201.0
[M+K]+	718.891318	206.2
[M+H-H2O]+	662.925420	175.6
[M+HCOO]-	724.926361	205.4
[M+CH3COO]-	738.942011	257.6
[M+Na-2H]-	700.902826	190.2
[M]+	679.92761142	189.1
[M]-	679.92870858	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

680.935436

188.7

[M+Na]+

702.917378

192.3

[M-H]-

678.920884

201.2

[M+NH4]+

697.961983

201.0

[M+K]+

718.891318

206.2

[M+H-H2O]+

662.925420

175.6

[M+HCOO]-

724.926361

205.4

[M+CH3COO]-

738.942011

257.6

[M+Na-2H]-

700.902826

190.2

[M]+

679.92761142

189.1

[M]-

679.92870858

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

Patent stripe