CID 2782568

Perfluoroheptanenitrile

Structural Information

Molecular Formula

C₇F₁₃N

SMILES

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

InChI

InChI=1S/C7F13N/c8-2(9,1-21)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20

InChIKey

NBBJALWGNSZLRP-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 24
Patents: 344.98233 Da
Monoisotopic Mass: 4.5
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]+	345.98961	152.9
[M+Na]+	367.97155	161.8
[M-H]-	343.97505	140.3
[M+NH4]+	363.01615	163.3
[M+K]+	383.94549	161.1
[M+H-H2O]+	327.97959	134.5
[M+HCOO]-	389.98053	152.7
[M+CH3COO]-	403.99618	220.8
[M+Na-2H]-	365.95700	156.5
[M]+	344.98178	129.5
[M]-	344.98288	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe