CID 85843

Nsc 134783

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

CC12C(CCO1)CC(=O)O2

InChI

InChI=1S/C7H10O3/c1-7-5(2-3-9-7)4-6(8)10-7/h5H,2-4H2,1H3

InChIKey

VXZDWZVYCGMRHB-UHFFFAOYSA-N

Compound name

6a-methyl-2,3,3a,4-tetrahydrofuro[2,3-b]furan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 142.06299 Da
Monoisotopic Mass: 0.4
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]+	143.070266	125.1
[M+Na]+	165.052208	133.7
[M-H]-	141.055714	130.9
[M+NH4]+	160.096813	150.5
[M+K]+	181.026148	135.2
[M+H-H2O]+	125.060250	122.5
[M+HCOO]-	187.061191	146.2
[M+CH3COO]-	201.076841	170.3
[M+Na-2H]-	163.037656	132.2
[M]+	142.06244142	125.8
[M]-	142.06353858	125.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe