CID 6429195

Myrtenyl formate

Structural Information

Molecular Formula

C₁₁H₁₆O₂

SMILES

CC1(C2CC=C(C1C2)COC=O)C

InChI

InChI=1S/C11H16O2/c1-11(2)9-4-3-8(6-13-7-12)10(11)5-9/h3,7,9-10H,4-6H2,1-2H3

InChIKey

QHPJGDWWLWJMPM-UHFFFAOYSA-N

Compound name

(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl formate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 43
Patents: 180.11504 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]+	181.12232	148.5
[M+Na]+	203.10426	155.0
[M-H]-	179.10776	148.3
[M+NH4]+	198.14886	168.6
[M+K]+	219.07820	156.0
[M+H-H2O]+	163.11230	140.4
[M+HCOO]-	225.11324	163.4
[M+CH3COO]-	239.12889	190.4
[M+Na-2H]-	201.08971	158.4
[M]+	180.11449	162.9
[M]-	180.11559	162.9

Literature stripe

literature stripe

Patent stripe

patents stripe