CID 112745

Einecs 263-253-8

Structural Information

Molecular Formula

C₁₈H₂₈O₂

SMILES

CC(=O)OCC1=C2C([C@H]3CCC2(C3)C(CC1)(C)C)(C)C

InChI

InChI=1S/C18H28O2/c1-12(19)20-11-13-6-8-16(2,3)18-9-7-14(10-18)17(4,5)15(13)18/h14H,6-11H2,1-5H3/t14-,18?/m0/s1

InChIKey

WKKCENUZQQZVOF-PIVQAISJSA-N

Compound name

[(8S)-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.01,6]undec-5-enyl]methyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 276.20892 Da
Monoisotopic Mass: 4.3
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]+	277.216196	167.8
[M+Na]+	299.198138	175.7
[M-H]-	275.201644	172.2
[M+NH4]+	294.242743	196.1
[M+K]+	315.172078	171.8
[M+H-H2O]+	259.206180	164.4
[M+HCOO]-	321.207121	184.1
[M+CH3COO]-	335.222771	202.0
[M+Na-2H]-	297.183586	169.2
[M]+	276.20837142	169.6
[M]-	276.20946858	169.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.