PubChemLite - Einecs 303-263-2 (C21H19F27N2O)

Structural Information

Molecular Formula

SMILES

CN(C)CCCNCC(CC(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)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/C21H19F27N2O/c1-50(2)5-3-4-49-7-8(51)6-9(22,23)11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)18(39,40)16(35,36)14(31,32)12(27,28)10(24,20(43,44)45)21(46,47)48/h8,49,51H,3-7H2,1-2H3

InChIKey

CPUGKTXAIBCJQS-UHFFFAOYSA-N

Compound name

1-[3-(dimethylamino)propylamino]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-tetracosafluoro-14-(trifluoromethyl)pentadecan-2-ol

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]+	829.11388	222.4
[M+Na]+	851.09582	226.2
[M-H]-	827.09932	236.5
[M+NH4]+	846.14042	234.8
[M+K]+	867.06976	241.8
[M+H-H2O]+	811.10386	207.9
[M+HCOO]-	873.10480	232.9
[M+CH3COO]-	887.12045	280.7
[M+Na-2H]-	849.08127	222.1
[M]+	828.10605	217.3
[M]-	828.10715	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

829.11388

222.4

[M+Na]+

851.09582

226.2

[M-H]-

827.09932

236.5

[M+NH4]+

846.14042

234.8

[M+K]+

867.06976

241.8

[M+H-H2O]+

811.10386

207.9

[M+HCOO]-

873.10480

232.9

[M+CH3COO]-

887.12045

280.7

[M+Na-2H]-

849.08127

222.1

[M]+

828.10605

217.3

[M]-

828.10715

217.3

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

Einecs 303-263-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe