CID 5463767

100181-71-3

Structural Information

Molecular Formula

C₈H₁₄O₃

SMILES

CC(C)COC(=O)CC1CO1

InChI

InChI=1S/C8H14O3/c1-6(2)4-11-8(9)3-7-5-10-7/h6-7H,3-5H2,1-2H3

InChIKey

KLQCEQLRGRMLBI-UHFFFAOYSA-N

Compound name

2-methylpropyl 2-(oxiran-2-yl)acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 59
Patents: 158.0943 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]+	159.101576	135.0
[M+Na]+	181.083518	143.4
[M-H]-	157.087024	140.4
[M+NH4]+	176.128123	150.0
[M+K]+	197.057458	143.8
[M+H-H2O]+	141.091560	128.9
[M+HCOO]-	203.092501	156.5
[M+CH3COO]-	217.108151	181.1
[M+Na-2H]-	179.068966	140.3
[M]+	158.09375142	141.2
[M]-	158.09484858	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe