Brn 3028186 (C22H6F30N2O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C22H6F30N2O2/c23-9(24,11(27,28)13(31,32)15(35,36)17(39,40)19(43,44)21(47,48)49)7(55)53-5-1-2-6(4-3-5)54-8(56)10(25,26)12(29,30)14(33,34)16(37,38)18(41,42)20(45,46)22(50,51)52/h1-4H,(H,53,55)(H,54,56)

InChIKey

OBDNODIJZCPGTC-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)phenyl]octanamide

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]+	901.002276	220.2
[M+Na]+	922.984218	225.4
[M-H]-	898.987724	236.5
[M+NH4]+	918.028823	233.6
[M+K]+	938.958158	238.8
[M+H-H2O]+	882.992260	207.3
[M+HCOO]-	944.993201	234.2
[M+CH3COO]-	959.008851	281.4
[M+Na-2H]-	920.969666	222.4
[M]+	899.99445142	214.6
[M]-	899.99554858	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

901.002276

220.2

[M+Na]+

922.984218

225.4

[M-H]-

898.987724

236.5

[M+NH4]+

918.028823

233.6

[M+K]+

938.958158

238.8

[M+H-H2O]+

882.992260

207.3

[M+HCOO]-

944.993201

234.2

[M+CH3COO]-

959.008851

281.4

[M+Na-2H]-

920.969666

222.4

[M]+

899.99445142

214.6

[M]-

899.99554858

214.6

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

Brn 3028186

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe