CID 44153420

6-hydroxycyclohepta-1,4-dione

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

C1CC(=O)CC(CC1=O)O

InChI

InChI=1S/C7H10O3/c8-5-1-2-6(9)4-7(10)3-5/h7,10H,1-4H2

InChIKey

NRXOOOQNQGCDDO-UHFFFAOYSA-N

Compound name

6-hydroxycycloheptane-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 11
Patents: 142.06299 Da
Monoisotopic Mass: -1.3
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]+	143.07027	121.3
[M+Na]+	165.05221	126.1
[M-H]-	141.05571	124.6
[M+NH4]+	160.09681	140.7
[M+K]+	181.02615	129.7
[M+H-H2O]+	125.06025	117.4
[M+HCOO]-	187.06119	140.9
[M+CH3COO]-	201.07684	172.8
[M+Na-2H]-	163.03766	125.7
[M]+	142.06244	115.0
[M]-	142.06354	115.0

Literature stripe

literature stripe

Patent stripe

patents stripe