CID 76365

1,2-cycloheptanedione

Structural Information

Molecular Formula

C₇H₁₀O₂

SMILES

C1CCC(=O)C(=O)CC1

InChI

InChI=1S/C7H10O2/c8-6-4-2-1-3-5-7(6)9/h1-5H2

InChIKey

SLOCIJOTBVAMAJ-UHFFFAOYSA-N

Compound name

cycloheptane-1,2-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 319
Patents: 126.06808 Da
Monoisotopic Mass: 0.5
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]+	127.07536	122.1
[M+Na]+	149.05730	131.2
[M+NH4]+	144.10190	129.9
[M+K]+	165.03124	127.4
[M-H]-	125.06080	123.3
[M+Na-2H]-	147.04275	127.4
[M]+	126.06753	123.5
[M]-	126.06863	123.5

Literature stripe

literature stripe

Patent stripe

patents stripe