CID 158018

Orb1301294

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

CCC1(C2C13CCC=CC3C(=O)O2)C

InChI

InChI=1S/C12H16O2/c1-3-11(2)10-12(11)7-5-4-6-8(12)9(13)14-10/h4,6,8,10H,3,5,7H2,1-2H3

InChIKey

WHNUXUAEXHHXPK-UHFFFAOYSA-N

Compound name

1-ethyl-1-methyl-1a,3a,6,7-tetrahydrocyclopropa[c][2]benzofuran-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 34
Patents: 192.11504 Da
Monoisotopic Mass: 2.6
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]+	193.122316	142.0
[M+Na]+	215.104258	152.9
[M-H]-	191.107764	149.7
[M+NH4]+	210.148863	163.0
[M+K]+	231.078198	151.7
[M+H-H2O]+	175.112300	138.1
[M+HCOO]-	237.113241	160.5
[M+CH3COO]-	251.128891	186.8
[M+Na-2H]-	213.089706	149.3
[M]+	192.11449142	146.4
[M]-	192.11558858	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.