CID 175761

1-ethynyl-4-isopropylbicycloorthocarboxylate

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

CC(C)C12COC(OC1)(OC2)C#C

InChI

InChI=1S/C10H14O3/c1-4-10-11-5-9(6-12-10,7-13-10)8(2)3/h1,8H,5-7H2,2-3H3

InChIKey

XXBDGOCRDXCJKU-UHFFFAOYSA-N

Compound name

1-ethynyl-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 182.0943 Da
Monoisotopic Mass: 0.9
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]+	183.101576	134.8
[M+Na]+	205.083518	144.8
[M-H]-	181.087024	133.6
[M+NH4]+	200.128123	156.7
[M+K]+	221.057458	140.3
[M+H-H2O]+	165.091560	125.0
[M+HCOO]-	227.092501	139.9
[M+CH3COO]-	241.108151	145.6
[M+Na-2H]-	203.068966	148.2
[M]+	182.09375142	134.3
[M]-	182.09484858	134.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.