CID 106951

67905-40-2

Structural Information

Molecular Formula

C₁₆H₂₄O₃

SMILES

CC1=CCCC(C1C=CC2(C(O2)C(=O)OC)C)(C)C

InChI

InChI=1S/C16H24O3/c1-11-7-6-9-15(2,3)12(11)8-10-16(4)13(19-16)14(17)18-5/h7-8,10,12-13H,6,9H2,1-5H3

InChIKey

WOCOGWMEEYJGLH-UHFFFAOYSA-N

Compound name

methyl 3-methyl-3-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 46
Patents: 264.17255 Da
Monoisotopic Mass: 3.1
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]+	265.179826	159.9
[M+Na]+	287.161768	168.9
[M-H]-	263.165274	168.4
[M+NH4]+	282.206373	175.1
[M+K]+	303.135708	168.8
[M+H-H2O]+	247.169810	155.5
[M+HCOO]-	309.170751	178.0
[M+CH3COO]-	323.186401	200.8
[M+Na-2H]-	285.147216	163.5
[M]+	264.17200142	165.8
[M]-	264.17309858	165.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe