CID 13651710

69288-03-5

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

CC(C)(COC(=O)C=C)C=O

InChI

InChI=1S/C8H12O3/c1-4-7(10)11-6-8(2,3)5-9/h4-5H,1,6H2,2-3H3

InChIKey

LYHYCLGMCYPIRZ-UHFFFAOYSA-N

Compound name

(2,2-dimethyl-3-oxopropyl) prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 156.07864 Da
Monoisotopic Mass: 1.1
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]+	157.085916	131.8
[M+Na]+	179.067858	139.5
[M-H]-	155.071364	132.3
[M+NH4]+	174.112463	153.0
[M+K]+	195.041798	139.2
[M+H-H2O]+	139.075900	127.8
[M+HCOO]-	201.076841	153.9
[M+CH3COO]-	215.092491	176.8
[M+Na-2H]-	177.053306	137.6
[M]+	156.07809142	135.1
[M]-	156.07918858	135.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe