CID 12372

Heptanenitrile

Structural Information

Molecular Formula

C₇H₁₃N

SMILES

CCCCCCC#N

InChI

InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3

InChIKey

SDAXRHHPNYTELL-UHFFFAOYSA-N

Compound name

heptanenitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 4
References: 6448
Patents: 111.1048 Da
Monoisotopic Mass: 2.2
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]+	112.11208	124.3
[M+Na]+	134.09402	134.9
[M+NH4]+	129.13862	129.6
[M+K]+	150.06796	125.4
[M-H]-	110.09752	117.7
[M+Na-2H]-	132.07947	126.9
[M]+	111.10425	123.0
[M]-	111.10535	123.0

Literature stripe

literature stripe

Patent stripe

patents stripe