CID 22376131

Heptanenitrile, 2-propyl-

Structural Information

Molecular Formula

C₁₀H₁₉N

SMILES

CCCCCC(CCC)C#N

InChI

InChI=1S/C10H19N/c1-3-5-6-8-10(9-11)7-4-2/h10H,3-8H2,1-2H3

InChIKey

NJABNUVNVZSEGN-UHFFFAOYSA-N

Compound name

2-propylheptanenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 163
Patents: 153.15175 Da
Monoisotopic Mass: 3.9
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]+	154.15903	134.6
[M+Na]+	176.14097	142.1
[M-H]-	152.14447	135.1
[M+NH4]+	171.18557	154.0
[M+K]+	192.11491	141.0
[M+H-H2O]+	136.14901	123.3
[M+HCOO]-	198.14995	153.1
[M+CH3COO]-	212.16560	193.8
[M+Na-2H]-	174.12642	138.8
[M]+	153.15120	131.8
[M]-	153.15230	131.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe