CID 118088

Verbenyl acetate

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CC1=CC(C2CC1C2(C)C)OC(=O)C

InChI

InChI=1S/C12H18O2/c1-7-5-11(14-8(2)13)10-6-9(7)12(10,3)4/h5,9-11H,6H2,1-4H3

InChIKey

OZBFUQLOVFXDNK-UHFFFAOYSA-N

Compound name

(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 22
Patents: 194.13068 Da
Monoisotopic Mass: 2.1
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]+	195.137956	155.7
[M+Na]+	217.119898	162.2
[M-H]-	193.123404	155.6
[M+NH4]+	212.164503	175.4
[M+K]+	233.093838	163.5
[M+H-H2O]+	177.127940	147.8
[M+HCOO]-	239.128881	169.0
[M+CH3COO]-	253.144531	194.6
[M+Na-2H]-	215.105346	163.0
[M]+	194.13013142	170.0
[M]-	194.13122858	170.0

Literature stripe

literature stripe

Patent stripe

patents stripe