CID 61771

2-sec-butylcyclohexanone

Structural Information

Molecular Formula

C₁₀H₁₈O

SMILES

CCC(C)C1CCCCC1=O

InChI

InChI=1S/C10H18O/c1-3-8(2)9-6-4-5-7-10(9)11/h8-9H,3-7H2,1-2H3

InChIKey

RQXTZKGDMNIWJF-UHFFFAOYSA-N

Compound name

2-butan-2-ylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 3386
Patents: 154.13577 Da
Monoisotopic Mass: 2.8
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]+	155.143046	135.5
[M+Na]+	177.124988	140.4
[M-H]-	153.128494	138.4
[M+NH4]+	172.169593	156.6
[M+K]+	193.098928	139.4
[M+H-H2O]+	137.133030	130.3
[M+HCOO]-	199.133971	154.8
[M+CH3COO]-	213.149621	178.6
[M+Na-2H]-	175.110436	138.4
[M]+	154.13522142	132.0
[M]-	154.13631858	132.0

Literature stripe

literature stripe

Patent stripe

patents stripe