CID 12935827

1087749-61-8

Structural Information

Molecular Formula

C₆H₆O₃

SMILES

C[C@]12C[C@H]1C(=O)OC2=O

InChI

InChI=1S/C6H6O3/c1-6-2-3(6)4(7)9-5(6)8/h3H,2H2,1H3/t3-,6-/m0/s1

InChIKey

JIKCCJNIXCEKAW-DZSWIPIPSA-N

Compound name

(1S,5R)-1-methyl-3-oxabicyclo[3.1.0]hexane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 126.03169 Da
Monoisotopic Mass: 0.1
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]+	127.03897	122.0
[M+Na]+	149.02091	134.6
[M-H]-	125.02441	129.0
[M+NH4]+	144.06551	143.0
[M+K]+	164.99485	134.0
[M+H-H2O]+	109.02895	118.7
[M+HCOO]-	171.02989	144.3
[M+CH3COO]-	185.04554	173.1
[M+Na-2H]-	147.00636	130.3
[M]+	126.03114	127.3
[M]-	126.03224	127.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe