CID 575863

4-heptylbenzonitrile

Structural Information

Molecular Formula

C₁₄H₁₉N

SMILES

CCCCCCCC1=CC=C(C=C1)C#N

InChI

InChI=1S/C14H19N/c1-2-3-4-5-6-7-13-8-10-14(12-15)11-9-13/h8-11H,2-7H2,1H3

InChIKey

XTIKBCXMOYZUMG-UHFFFAOYSA-N

Compound name

4-heptylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 37
Patents: 201.15175 Da
Monoisotopic Mass: 4.9
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]+	202.15903	148.5
[M+Na]+	224.14097	161.0
[M+NH4]+	219.18557	154.0
[M+K]+	240.11491	149.5
[M-H]-	200.14447	144.2
[M+Na-2H]-	222.12642	152.9
[M]+	201.15120	148.3
[M]-	201.15230	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe