CID 15726183

1-cyclopropyl-4-hydroxybutan-1-one

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

C1CC1C(=O)CCCO

InChI

InChI=1S/C7H12O2/c8-5-1-2-7(9)6-3-4-6/h6,8H,1-5H2

InChIKey

YXVIOCCSHCGWGD-UHFFFAOYSA-N

Compound name

1-cyclopropyl-4-hydroxybutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 128.08372 Da
Monoisotopic Mass: 0.0
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]+	129.09100	126.5
[M+Na]+	151.07294	135.0
[M-H]-	127.07644	129.9
[M+NH4]+	146.11754	143.1
[M+K]+	167.04688	132.9
[M+H-H2O]+	111.08098	121.1
[M+HCOO]-	173.08192	148.6
[M+CH3COO]-	187.09757	173.6
[M+Na-2H]-	149.05839	132.1
[M]+	128.08317	129.1
[M]-	128.08427	129.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe