CID 157010040

Ponticaepoxide

Structural Information

Molecular Formula

C₁₃H₁₀O

SMILES

CC#CC#CC#C/C=C\C1C(O1)C=C

InChI

InChI=1S/C13H10O/c1-3-5-6-7-8-9-10-11-13-12(4-2)14-13/h4,10-13H,2H2,1H3/b11-10-

InChIKey

ZJMXHGIVVFPAJY-KHPPLWFESA-N

Compound name

2-ethenyl-3-[(Z)-non-1-en-3,5,7-triynyl]oxirane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 182.07317 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]+	183.08045	152.8
[M+Na]+	205.06239	168.3
[M-H]-	181.06589	159.7
[M+NH4]+	200.10699	161.6
[M+K]+	221.03633	160.5
[M+H-H2O]+	165.07043	145.0
[M+HCOO]-	227.07137	159.1
[M+CH3COO]-	241.08702	229.1
[M+Na-2H]-	203.04784	155.1
[M]+	182.07262	149.7
[M]-	182.07372	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe