CID 44147994

93777-36-7

Structural Information

Molecular Formula

C₁₄H₂₀O₂

SMILES

CC1(C2CCC(C2)(C13CC(=O)C=CO3)C)C

InChI

InChI=1S/C14H20O2/c1-12(2)10-4-6-13(3,8-10)14(12)9-11(15)5-7-16-14/h5,7,10H,4,6,8-9H2,1-3H3

InChIKey

NKHUZICKJDIEGB-UHFFFAOYSA-N

Compound name

1',3',3'-trimethylspiro[3H-pyran-2,2'-bicyclo[2.2.1]heptane]-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 220.14633 Da
Monoisotopic Mass: 2.7
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]+	221.153606	149.1
[M+Na]+	243.135548	158.3
[M-H]-	219.139054	155.2
[M+NH4]+	238.180153	177.8
[M+K]+	259.109488	155.7
[M+H-H2O]+	203.143590	145.8
[M+HCOO]-	265.144531	166.9
[M+CH3COO]-	279.160181	162.7
[M+Na-2H]-	241.120996	154.5
[M]+	220.14578142	148.7
[M]-	220.14687858	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.