Dtxsid70895501 (C18H3F34I)

Structural Information

Molecular Formula

SMILES

C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C18H3F34I/c19-3(20,5(23,24)7(27,28)9(31,32)11(35,36)13(39,40)15(43,44)17(47,48)49)1-2(53)4(21,22)6(25,26)8(29,30)10(33,34)12(37,38)14(41,42)16(45,46)18(50,51)52/h2H,1H2

InChIKey

LMJIUSRWSARGTG-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tetratriacontafluoro-9-iodooctadecane

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]+	992.880936	250.8
[M+Na]+	1014.862878	252.9
[M-H]-	990.866384	262.1
[M+NH4]+	1009.907483	262.3
[M+K]+	1030.836818	268.0
[M+H-H2O]+	974.870920	238.7
[M+HCOO]-	1036.871861	262.9
[M+CH3COO]-	1050.887511	274.9
[M+Na-2H]-	1012.848326	252.2
[M]+	991.87311142	245.7
[M]-	991.87420858	245.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

992.880936

250.8

[M+Na]+

1014.862878

252.9

[M-H]-

990.866384

262.1

[M+NH4]+

1009.907483

262.3

[M+K]+

1030.836818

268.0

[M+H-H2O]+

974.870920

238.7

[M+HCOO]-

1036.871861

262.9

[M+CH3COO]-

1050.887511

274.9

[M+Na-2H]-

1012.848326

252.2

[M]+

991.87311142

245.7

[M]-

991.87420858

245.7

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

Dtxsid70895501

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe