CID 15515

4-acetyl-4-methylheptanedinitrile

Structural Information

Molecular Formula

C₁₀H₁₄N₂O

SMILES

CC(=O)C(C)(CCC#N)CCC#N

InChI

InChI=1S/C10H14N2O/c1-9(13)10(2,5-3-7-11)6-4-8-12/h3-6H2,1-2H3

InChIKey

XWNSFEAWWGGSKJ-UHFFFAOYSA-N

Compound name

4-acetyl-4-methylheptanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 11191
Patents: 178.11061 Da
Monoisotopic Mass: 0.4
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]+	179.117886	153.0
[M+Na]+	201.099828	161.2
[M-H]-	177.103334	155.3
[M+NH4]+	196.144433	166.4
[M+K]+	217.073768	160.2
[M+H-H2O]+	161.107870	138.9
[M+HCOO]-	223.108811	164.0
[M+CH3COO]-	237.124461	215.9
[M+Na-2H]-	199.085276	154.9
[M]+	178.11006142	146.6
[M]-	178.11115858	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe