CID 85801

Dtxsid70864555

Structural Information

Molecular Formula

C₁₃H₂₀O₂

SMILES

CC1=CC2C(C2(C)C)CC1COC(=O)C

InChI

InChI=1S/C13H20O2/c1-8-5-11-12(13(11,3)4)6-10(8)7-15-9(2)14/h5,10-12H,6-7H2,1-4H3

InChIKey

JKPMQDRFEWGKLS-UHFFFAOYSA-N

Compound name

(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl)methyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 208.14633 Da
Monoisotopic Mass: 2.3
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]+	209.153606	148.2
[M+Na]+	231.135548	158.4
[M-H]-	207.139054	154.0
[M+NH4]+	226.180153	166.1
[M+K]+	247.109488	156.1
[M+H-H2O]+	191.143590	143.6
[M+HCOO]-	253.144531	167.7
[M+CH3COO]-	267.160181	193.4
[M+Na-2H]-	229.120996	152.3
[M]+	208.14578142	153.6
[M]-	208.14687858	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe