Ns00134245 (C17HClF32O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17HClF32O4/c18-6(24,14(41,42)43)17(49,50)54-16(47,48)5(23,13(38,39)40)8(27,28)3(21,11(32,33)34)7(25,26)4(22,12(35,36)37)9(29,30)10(31,15(44,45)46)53-2(19,20)1(51)52/h(H,51,52)

InChIKey

HCTMGZLQNADRCY-UHFFFAOYSA-N

Compound name

2-[8-[(2-chloro-1,1,2,3,3,3-hexafluoropropoxy)-difluoromethyl]-1,1,1,2,3,3,4,5,5,6,7,7,8,9,9,9-hexadecafluoro-4,6-bis(trifluoromethyl)nonan-2-yl]oxy-2,2-difluoroacetic 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]+	912.912476	220.7
[M+Na]+	934.894418	222.1
[M-H]-	910.897924	235.6
[M+NH4]+	929.939023	234.1
[M+K]+	950.868358	238.1
[M+H-H2O]+	894.902460	207.6
[M+HCOO]-	956.903401	234.4
[M+CH3COO]-	970.919051	272.5
[M+Na-2H]-	932.879866	223.6
[M]+	911.90465142	219.8
[M]-	911.90574858	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

912.912476

220.7

[M+Na]+

934.894418

222.1

[M-H]-

910.897924

235.6

[M+NH4]+

929.939023

234.1

[M+K]+

950.868358

238.1

[M+H-H2O]+

894.902460

207.6

[M+HCOO]-

956.903401

234.4

[M+CH3COO]-

970.919051

272.5

[M+Na-2H]-

932.879866

223.6

[M]+

911.90465142

219.8

[M]-

911.90574858

219.8

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

Ns00134245

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe