CID 138392

4935-01-7

Structural Information

Molecular Formula

C₆H₈O₂

SMILES

COC(=O)C12CC1C2

InChI

InChI=1S/C6H8O2/c1-8-5(7)6-2-4(6)3-6/h4H,2-3H2,1H3

InChIKey

YMPZUSVGLNAWPU-UHFFFAOYSA-N

Compound name

methyl bicyclo[1.1.0]butane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 112.05243 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]+	113.05971	138.1
[M+Na]+	135.04165	147.4
[M-H]-	111.04515	144.1
[M+NH4]+	130.08625	151.6
[M+K]+	151.01559	147.5
[M+H-H2O]+	95.049690	134.0
[M+HCOO]-	157.05063	157.5
[M+CH3COO]-	171.06628	183.4
[M+Na-2H]-	133.02710	144.2
[M]+	112.05188	144.4
[M]-	112.05298	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe