Dtxsid70895445 (C16H3F30I)

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(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C16H3F30I/c17-3(18,5(21,22)7(25,26)11(33,34)13(37,38)15(41,42)43)1-2(47)4(19,20)6(23,24)8(27,28)9(29,30)10(31,32)12(35,36)14(39,40)16(44,45)46/h2H,1H2

InChIKey

PYZYVYJSLXQWJG-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,15,15,16,16,16-triacontafluoro-9-iodohexadecane

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]+	892.887346	238.4
[M+Na]+	914.869288	241.4
[M-H]-	890.872794	249.2
[M+NH4]+	909.913893	250.2
[M+K]+	930.843228	256.1
[M+H-H2O]+	874.877330	226.0
[M+HCOO]-	936.878271	252.0
[M+CH3COO]-	950.893921	270.7
[M+Na-2H]-	912.854736	238.9
[M]+	891.87952142	234.2
[M]-	891.88061858	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

892.887346

238.4

[M+Na]+

914.869288

241.4

[M-H]-

890.872794

249.2

[M+NH4]+

909.913893

250.2

[M+K]+

930.843228

256.1

[M+H-H2O]+

874.877330

226.0

[M+HCOO]-

936.878271

252.0

[M+CH3COO]-

950.893921

270.7

[M+Na-2H]-

912.854736

238.9

[M]+

891.87952142

234.2

[M]-

891.88061858

234.2

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

Dtxsid70895445

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe