CID 288225

52784-32-4

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

COC(=O)C1CCCCCC1=O

InChI

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

InChIKey

BLNHITXSJKCQGZ-UHFFFAOYSA-N

Compound name

methyl 2-oxocycloheptane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 339
Patents: 170.0943 Da
Monoisotopic Mass: 1.6
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	133.2
[M+Na]+	193.08352	141.2
[M+NH4]+	188.12812	140.1
[M+K]+	209.05746	138.2
[M-H]-	169.08702	133.6
[M+Na-2H]-	191.06897	137.2
[M]+	170.09375	134.2
[M]-	170.09485	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe