CID 518461

2-propylcyclopentanone

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CCCC1CCCC1=O

InChI

InChI=1S/C8H14O/c1-2-4-7-5-3-6-8(7)9/h7H,2-6H2,1H3

InChIKey

PFUCFFRQJFQQHE-UHFFFAOYSA-N

Compound name

2-propylcyclopentan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 186
Patents: 126.10446 Da
Monoisotopic Mass: 1.9
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	127.3
[M+Na]+	149.09368	134.2
[M-H]-	125.09718	130.5
[M+NH4]+	144.13828	151.3
[M+K]+	165.06762	133.1
[M+H-H2O]+	109.10172	122.5
[M+HCOO]-	171.10266	150.3
[M+CH3COO]-	185.11831	171.5
[M+Na-2H]-	147.07913	131.1
[M]+	126.10391	125.7
[M]-	126.10501	125.7

Literature stripe

literature stripe

Patent stripe

patents stripe