CID 7392

4-tert-butylcyclohexanone

Structural Information

Molecular Formula

C₁₀H₁₈O

SMILES

CC(C)(C)C1CCC(=O)CC1

InChI

InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3

InChIKey

YKFKEYKJGVSEIX-UHFFFAOYSA-N

Compound name

4-tert-butylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 5
References: 5319
Patents: 154.13577 Da
Monoisotopic Mass: 2.6
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]+	155.14305	135.8
[M+Na]+	177.12499	146.6
[M+NH4]+	172.16959	144.8
[M+K]+	193.09893	140.7
[M-H]-	153.12849	137.5
[M+Na-2H]-	175.11044	140.9
[M]+	154.13522	137.8
[M]-	154.13632	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe