CID 99068

Isophoronenitrile

Structural Information

Molecular Formula

C₁₀H₁₅NO

SMILES

CC1(CC(=O)CC(C1)(C)C#N)C

InChI

InChI=1S/C10H15NO/c1-9(2)4-8(12)5-10(3,6-9)7-11/h4-6H2,1-3H3

InChIKey

JJDFVIDVSCYKDS-UHFFFAOYSA-N

Compound name

1,3,3-trimethyl-5-oxocyclohexane-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 607
Patents: 165.11537 Da
Monoisotopic Mass: 1.3
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]+	166.12265	132.9
[M+Na]+	188.10459	143.7
[M-H]-	164.10809	137.3
[M+NH4]+	183.14919	155.8
[M+K]+	204.07853	140.2
[M+H-H2O]+	148.11263	123.4
[M+HCOO]-	210.11357	150.5
[M+CH3COO]-	224.12922	191.8
[M+Na-2H]-	186.09004	139.0
[M]+	165.11482	126.7
[M]-	165.11592	126.7

Literature stripe

literature stripe

Patent stripe

patents stripe