CID 54211781

7-methyl-6-oxaspiro[3.4]octan-5-one

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CC1CC2(CCC2)C(=O)O1

InChI

InChI=1S/C8H12O2/c1-6-5-8(3-2-4-8)7(9)10-6/h6H,2-5H2,1H3

InChIKey

PWLDEEBBZKHUPH-UHFFFAOYSA-N

Compound name

7-methyl-6-oxaspiro[3.4]octan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 140.08372 Da
Monoisotopic Mass: 1.5
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]+	141.09100	120.4
[M+Na]+	163.07294	127.1
[M-H]-	139.07644	127.1
[M+NH4]+	158.11754	138.5
[M+K]+	179.04688	130.1
[M+H-H2O]+	123.08098	112.6
[M+HCOO]-	185.08192	141.2
[M+CH3COO]-	199.09757	175.1
[M+Na-2H]-	161.05839	127.1
[M]+	140.08317	127.9
[M]-	140.08427	127.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe