CID 3656473

Isobornyl phenylacetate

Structural Information

Molecular Formula

C₁₈H₂₄O₂

SMILES

CC1(C2CCC1(C(C2)OC(=O)CC3=CC=CC=C3)C)C

InChI

InChI=1S/C18H24O2/c1-17(2)14-9-10-18(17,3)15(12-14)20-16(19)11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3

InChIKey

OVTUPLGIFCUERT-UHFFFAOYSA-N

Compound name

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 3
Patents: 272.17764 Da
Monoisotopic Mass: 4.7
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]+	273.184916	167.9
[M+Na]+	295.166858	175.2
[M-H]-	271.170364	174.1
[M+NH4]+	290.211463	193.4
[M+K]+	311.140798	171.3
[M+H-H2O]+	255.174900	163.0
[M+HCOO]-	317.175841	187.3
[M+CH3COO]-	331.191491	198.7
[M+Na-2H]-	293.152306	169.2
[M]+	272.17709142	169.2
[M]-	272.17818858	169.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe