CID 122528

29770-73-8

Structural Information

Molecular Formula

C₈H₁₅N

SMILES

CCC(C)C(CC)C#N

InChI

InChI=1S/C8H15N/c1-4-7(3)8(5-2)6-9/h7-8H,4-5H2,1-3H3

InChIKey

JFGCXMPQNHUOAQ-UHFFFAOYSA-N

Compound name

2-ethyl-3-methylpentanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 125.12045 Da
Monoisotopic Mass: 2.7
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]+	126.127726	127.9
[M+Na]+	148.109668	135.9
[M-H]-	124.113174	128.7
[M+NH4]+	143.154273	148.2
[M+K]+	164.083608	135.6
[M+H-H2O]+	108.117710	117.0
[M+HCOO]-	170.118651	146.0
[M+CH3COO]-	184.134301	189.1
[M+Na-2H]-	146.095116	131.8
[M]+	125.11990142	123.8
[M]-	125.12099858	123.8

Literature stripe

literature stripe

Patent stripe

patents stripe