CID 93691

7-tert-butyloxepan-2-one

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CC(C)(C)C1CCCCC(=O)O1

InChI

InChI=1S/C10H18O2/c1-10(2,3)8-6-4-5-7-9(11)12-8/h8H,4-7H2,1-3H3

InChIKey

GFKHGDDHRNDUDP-UHFFFAOYSA-N

Compound name

7-tert-butyloxepan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 170.13068 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]+	171.137956	130.9
[M+Na]+	193.119898	134.5
[M-H]-	169.123404	135.6
[M+NH4]+	188.164503	148.9
[M+K]+	209.093838	139.2
[M+H-H2O]+	153.127940	126.9
[M+HCOO]-	215.128881	148.4
[M+CH3COO]-	229.144531	181.3
[M+Na-2H]-	191.105346	136.7
[M]+	170.13013142	126.4
[M]-	170.13122858	126.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.