CID 58672004

54376-68-0

Structural Information

Molecular Formula

C₉H₁₄O₂

SMILES

COC(=O)C1CCC2CC2C1

InChI

InChI=1S/C9H14O2/c1-11-9(10)7-3-2-6-4-8(6)5-7/h6-8H,2-5H2,1H3

InChIKey

JVULLTWHNXNGSK-UHFFFAOYSA-N

Compound name

methyl bicyclo[4.1.0]heptane-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 154.09938 Da
Monoisotopic Mass: 1.9
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]+	155.106656	133.9
[M+Na]+	177.088598	142.3
[M-H]-	153.092104	139.0
[M+NH4]+	172.133203	151.3
[M+K]+	193.062538	140.5
[M+H-H2O]+	137.096640	128.3
[M+HCOO]-	199.097581	153.7
[M+CH3COO]-	213.113231	180.4
[M+Na-2H]-	175.074046	139.3
[M]+	154.09883142	135.3
[M]-	154.09992858	135.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe