CID 125424313

Methyl 2,2-dimethyl-2,5-dihydrofuran-3-carboxylate

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

CC1(C(=CCO1)C(=O)OC)C

InChI

InChI=1S/C8H12O3/c1-8(2)6(4-5-11-8)7(9)10-3/h4H,5H2,1-3H3

InChIKey

CPSPBOVDLCRBKP-UHFFFAOYSA-N

Compound name

methyl 5,5-dimethyl-2H-furan-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 156.07864 Da
Monoisotopic Mass: 0.5
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	129.6
[M+Na]+	179.067858	138.3
[M-H]-	155.071364	134.4
[M+NH4]+	174.112463	153.4
[M+K]+	195.041798	139.5
[M+H-H2O]+	139.075900	125.9
[M+HCOO]-	201.076841	152.8
[M+CH3COO]-	215.092491	174.7
[M+Na-2H]-	177.053306	135.7
[M]+	156.07809142	132.7
[M]-	156.07918858	132.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.