Dtxsid90895487 (C17H8F26I2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H8F26I2/c18-6(19,8(22,23)10(26,27)12(30,31)14(34,35)16(38,39)40)2-4(44)1-5(45)3-7(20,21)9(24,25)11(28,29)13(32,33)15(36,37)17(41,42)43/h4-5H,1-3H2

InChIKey

ITRVJOXJQVPORW-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,12,12,13,13,14,14,15,15,16,16,17,17,17-hexacosafluoro-8,10-diiodoheptadecane

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]+	960.837276	276.7
[M+Na]+	982.819218	279.9
[M-H]-	958.822724	284.8
[M+NH4]+	977.863823	287.1
[M+K]+	998.793158	292.1
[M+H-H2O]+	942.827260	266.1
[M+HCOO]-	1004.828201	286.4
[M+CH3COO]-	1018.843851	270.0
[M+Na-2H]-	980.804666	273.7
[M]+	959.82945142	271.8
[M]-	959.83054858	271.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

960.837276

276.7

[M+Na]+

982.819218

279.9

[M-H]-

958.822724

284.8

[M+NH4]+

977.863823

287.1

[M+K]+

998.793158

292.1

[M+H-H2O]+

942.827260

266.1

[M+HCOO]-

1004.828201

286.4

[M+CH3COO]-

1018.843851

270.0

[M+Na-2H]-

980.804666

273.7

[M]+

959.82945142

271.8

[M]-

959.83054858

271.8

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

Dtxsid90895487

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe