CID 12098822

624733-42-2

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CC(C)CC1CCC1=O

InChI

InChI=1S/C8H14O/c1-6(2)5-7-3-4-8(7)9/h6-7H,3-5H2,1-2H3

InChIKey

NZUYHRGTBXISEJ-UHFFFAOYSA-N

Compound name

2-(2-methylpropyl)cyclobutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 126.10446 Da
Monoisotopic Mass: 1.8
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]+	127.11174	125.6
[M+Na]+	149.09368	131.4
[M-H]-	125.09718	129.2
[M+NH4]+	144.13828	141.6
[M+K]+	165.06762	133.9
[M+H-H2O]+	109.10172	116.1
[M+HCOO]-	171.10266	146.5
[M+CH3COO]-	185.11831	177.9
[M+Na-2H]-	147.07913	129.6
[M]+	126.10391	133.8
[M]-	126.10501	133.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe