CID 21724707

Methyl 3-oxotricyclo[2.2.1.0,2,6]heptane-1-carboxylate

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

COC(=O)C12CC3CC1C2C3=O

InChI

InChI=1S/C9H10O3/c1-12-8(11)9-3-4-2-5(9)6(9)7(4)10/h4-6H,2-3H2,1H3

InChIKey

BTLXJRPMGWXXCL-UHFFFAOYSA-N

Compound name

methyl 3-oxotricyclo[2.2.1.02,6]heptane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 166.06299 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]+	167.070266	133.9
[M+Na]+	189.052208	144.8
[M-H]-	165.055714	136.8
[M+NH4]+	184.096813	160.5
[M+K]+	205.026148	141.0
[M+H-H2O]+	149.060250	132.4
[M+HCOO]-	211.061191	151.3
[M+CH3COO]-	225.076841	147.9
[M+Na-2H]-	187.037656	140.0
[M]+	166.06244142	143.9
[M]-	166.06353858	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe