CID 297141

85391-32-8

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

CC1C2CC(C2(C)C)CC1OC(=O)C

InChI

InChI=1S/C12H20O2/c1-7-10-5-9(12(10,3)4)6-11(7)14-8(2)13/h7,9-11H,5-6H2,1-4H3

InChIKey

KKZUXVTWZQWUSI-UHFFFAOYSA-N

Compound name

(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 196.14633 Da
Monoisotopic Mass: 3.1
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]+	197.153606	156.6
[M+Na]+	219.135548	162.2
[M-H]-	195.139054	156.1
[M+NH4]+	214.180153	176.2
[M+K]+	235.109488	163.6
[M+H-H2O]+	179.143590	148.8
[M+HCOO]-	241.144531	168.5
[M+CH3COO]-	255.160181	195.0
[M+Na-2H]-	217.120996	163.0
[M]+	196.14578142	169.5
[M]-	196.14687858	169.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe