CID 85678

14087-09-3

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

CC(=O)OCCC1CCC2CC1C2(C)C

InChI

InChI=1S/C13H22O2/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h10-12H,4-8H2,1-3H3

InChIKey

UZGHWQCIIVCZLR-UHFFFAOYSA-N

Compound name

2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 210.16199 Da
Monoisotopic Mass: 3.6
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]+	211.169266	161.4
[M+Na]+	233.151208	165.7
[M-H]-	209.154714	160.3
[M+NH4]+	228.195813	180.1
[M+K]+	249.125148	166.9
[M+H-H2O]+	193.159250	153.1
[M+HCOO]-	255.160191	173.0
[M+CH3COO]-	269.175841	196.7
[M+Na-2H]-	231.136656	167.9
[M]+	210.16144142	174.2
[M]-	210.16253858	174.2

Literature stripe

literature stripe

Patent stripe

patents stripe