CID 548694

Tricyclo[4.2.1.1(2,5)]dec-3-en-9-ol, acetate, stereoisomer

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

CC(=O)OC1C2CCC1C3CC2C=C3

InChI

InChI=1S/C12H16O2/c1-7(13)14-12-10-4-5-11(12)9-3-2-8(10)6-9/h2-3,8-12H,4-6H2,1H3

InChIKey

MJTJJPZFFCFTAI-UHFFFAOYSA-N

Compound name

9-tricyclo[4.2.1.12,5]dec-3-enyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 192.11504 Da
Monoisotopic Mass: 2.2
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]+	193.122316	144.6
[M+Na]+	215.104258	151.6
[M-H]-	191.107764	146.8
[M+NH4]+	210.148863	171.0
[M+K]+	231.078198	149.1
[M+H-H2O]+	175.112300	140.9
[M+HCOO]-	237.113241	162.6
[M+CH3COO]-	251.128891	185.4
[M+Na-2H]-	213.089706	147.5
[M]+	192.11449142	144.9
[M]-	192.11558858	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.