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

5
Annotation Hits: 4
References: 7991
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	121.1
[M+Na]+	134.09402	129.9
[M-H]-	110.09752	122.0
[M+NH4]+	129.13862	142.1
[M+K]+	150.06796	129.2
[M+H-H2O]+	94.102060	110.3
[M+HCOO]-	156.10300	141.4
[M+CH3COO]-	170.11865	184.9
[M+Na-2H]-	132.07947	128.0
[M]+	111.10425	117.9
[M]-	111.10535	117.9

Literature stripe

literature stripe

Patent stripe

patents stripe