CID 139596227

Nhtalhamktuofs-uhfffaoysa-n

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

CC12CC3CCCC3CC1OC(=O)CC2=O

InChI

InChI=1S/C13H18O3/c1-13-7-9-4-2-3-8(9)5-11(13)16-12(15)6-10(13)14/h8-9,11H,2-7H2,1H3

InChIKey

NHTALHAMKTUOFS-UHFFFAOYSA-N

Compound name

4a-methyl-5,5a,6,7,8,8a,9,9a-octahydrocyclopenta[g]chromene-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 222.1256 Da
Monoisotopic Mass: 2.6
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]+	223.132876	148.2
[M+Na]+	245.114818	154.8
[M-H]-	221.118324	153.3
[M+NH4]+	240.159423	171.1
[M+K]+	261.088758	152.9
[M+H-H2O]+	205.122860	143.5
[M+HCOO]-	267.123801	163.1
[M+CH3COO]-	281.139451	188.2
[M+Na-2H]-	243.100266	151.9
[M]+	222.12505142	144.1
[M]-	222.12614858	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.