Dtxsid30895365 (C15H4F27I)

Structural Information

Molecular Formula

SMILES

C(CI)C(C(C(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)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C15H4F27I/c16-3(17,1-2-43)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)14(38,39)15(40,41)42/h1-2H2

InChIKey

QCMDKROLEDJSMF-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-heptacosafluoro-15-iodopentadecane

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]+	824.899916	228.3
[M+Na]+	846.881858	231.5
[M-H]-	822.885364	237.7
[M+NH4]+	841.926463	239.3
[M+K]+	862.855798	245.5
[M+H-H2O]+	806.889900	215.3
[M+HCOO]-	868.890841	244.2
[M+CH3COO]-	882.906491	266.6
[M+Na-2H]-	844.867306	228.0
[M]+	823.89209142	225.0
[M]-	823.89318858	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

824.899916

228.3

[M+Na]+

846.881858

231.5

[M-H]-

822.885364

237.7

[M+NH4]+

841.926463

239.3

[M+K]+

862.855798

245.5

[M+H-H2O]+

806.889900

215.3

[M+HCOO]-

868.890841

244.2

[M+CH3COO]-

882.906491

266.6

[M+Na-2H]-

844.867306

228.0

[M]+

823.89209142

225.0

[M]-

823.89318858

225.0

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

Dtxsid30895365

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe