PubChemLite - 462996-01-6 (C20H12F26N2O4)

Structural Information

Molecular Formula

SMILES

C(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)COC(=O)N=NC(=O)OCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C20H12F26N2O4/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)3-1-5-51-7(49)47-48-8(50)52-6-2-4-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h1-6H2

InChIKey

DYPPJKHPJMGHKW-UHFFFAOYSA-N

Compound name

4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonylimino)carbamate

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]+	839.04548	220.7
[M+Na]+	861.02742	226.7
[M-H]-	837.03092	237.7
[M+NH4]+	856.07202	237.8
[M+K]+	877.00136	240.3
[M+H-H2O]+	821.03546	208.7
[M+HCOO]-	883.03640	234.8
[M+CH3COO]-	897.05205	280.8
[M+Na-2H]-	859.01287	221.2
[M]+	838.03765	217.2
[M]-	838.03875	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

839.04548

220.7

[M+Na]+

861.02742

226.7

[M-H]-

837.03092

237.7

[M+NH4]+

856.07202

237.8

[M+K]+

877.00136

240.3

[M+H-H2O]+

821.03546

208.7

[M+HCOO]-

883.03640

234.8

[M+CH3COO]-

897.05205

280.8

[M+Na-2H]-

859.01287

221.2

[M]+

838.03765

217.2

[M]-

838.03875

217.2

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

462996-01-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe