CID 11116477

4-oxo-cycloheptanecarboxylic acid methyl ester

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

COC(=O)C1CCCC(=O)CC1

InChI

InChI=1S/C9H14O3/c1-12-9(11)7-3-2-4-8(10)6-5-7/h7H,2-6H2,1H3

InChIKey

HARDIFNYOCNPTL-UHFFFAOYSA-N

Compound name

methyl 4-oxocycloheptane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 170.0943 Da
Monoisotopic Mass: 0.6
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]+	171.10158	129.6
[M+Na]+	193.08352	133.1
[M-H]-	169.08702	133.7
[M+NH4]+	188.12812	148.4
[M+K]+	209.05746	137.3
[M+H-H2O]+	153.09156	125.1
[M+HCOO]-	215.09250	149.2
[M+CH3COO]-	229.10815	180.0
[M+Na-2H]-	191.06897	133.1
[M]+	170.09375	124.8
[M]-	170.09485	124.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe