CID 12789094

60380-09-8

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CC(C)C1CC(=O)C=CO1

InChI

InChI=1S/C8H12O2/c1-6(2)8-5-7(9)3-4-10-8/h3-4,6,8H,5H2,1-2H3

InChIKey

JFUCHRFCYSXKGC-UHFFFAOYSA-N

Compound name

2-propan-2-yl-2,3-dihydropyran-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 140.08372 Da
Monoisotopic Mass: 1.4
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]+	141.090996	127.4
[M+Na]+	163.072938	134.2
[M-H]-	139.076444	131.6
[M+NH4]+	158.117543	147.9
[M+K]+	179.046878	135.0
[M+H-H2O]+	123.080980	122.3
[M+HCOO]-	185.081921	148.2
[M+CH3COO]-	199.097571	174.1
[M+Na-2H]-	161.058386	133.4
[M]+	140.08317142	126.7
[M]-	140.08426858	126.7

Literature stripe

literature stripe

Patent stripe

patents stripe