CID 69536

Perfluorooctanenitrile

Structural Information

Molecular Formula

C₈F₁₅N

SMILES

C(#N)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C8F15N/c9-2(10,1-24)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23

InChIKey

FULLNJNBFUCVES-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 49
Patents: 394.97913 Da
Monoisotopic Mass: 5.1
XlogP (predicted)

Profile

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]+	395.98641	163.2
[M+Na]+	417.96835	171.7
[M-H]-	393.97185	149.1
[M+NH4]+	413.01295	171.4
[M+K]+	433.94229	171.0
[M+H-H2O]+	377.97639	143.9
[M+HCOO]-	439.97733	159.8
[M+CH3COO]-	453.99298	228.7
[M+Na-2H]-	415.95380	166.1
[M]+	394.97858	136.9
[M]-	394.97968	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe