CID 338526

Nsc361588

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

CC1=C2CCCCCC2(OC1=O)O

InChI

InChI=1S/C10H14O3/c1-7-8-5-3-2-4-6-10(8,12)13-9(7)11/h12H,2-6H2,1H3

InChIKey

QYOOFFBBMGGQGM-UHFFFAOYSA-N

Compound name

8a-hydroxy-3-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]furan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 182.0943 Da
Monoisotopic Mass: 1.2
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]+	183.101576	134.2
[M+Na]+	205.083518	140.2
[M-H]-	181.087024	139.1
[M+NH4]+	200.128123	155.5
[M+K]+	221.057458	142.0
[M+H-H2O]+	165.091560	130.8
[M+HCOO]-	227.092501	152.3
[M+CH3COO]-	241.108151	179.3
[M+Na-2H]-	203.068966	139.6
[M]+	182.09375142	129.9
[M]-	182.09484858	129.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.