CID 3092153

3733-79-7

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

CC(C)C12CCC(C=C1)(C3C2C(=O)OC3=O)C

InChI

InChI=1S/C14H18O3/c1-8(2)14-6-4-13(3,5-7-14)9-10(14)12(16)17-11(9)15/h4,6,8-10H,5,7H2,1-3H3

InChIKey

ZGACYOKNEKDSNK-UHFFFAOYSA-N

Compound name

1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 190
Patents: 234.1256 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]+	235.132876	150.4
[M+Na]+	257.114818	157.4
[M-H]-	233.118324	151.0
[M+NH4]+	252.159423	177.4
[M+K]+	273.088758	155.3
[M+H-H2O]+	217.122860	146.0
[M+HCOO]-	279.123801	161.0
[M+CH3COO]-	293.139451	162.0
[M+Na-2H]-	255.100266	158.5
[M]+	234.12505142	154.2
[M]-	234.12614858	154.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe