CID 5458646

7e-mycosinyl acetate

Structural Information

Molecular Formula

C₁₅H₁₂O₄

SMILES

CC#CC#C/C=C/1\C=CC2(O1)C(C=CO2)OC(=O)C

InChI

InChI=1S/C15H12O4/c1-3-4-5-6-7-13-8-10-15(19-13)14(9-11-17-15)18-12(2)16/h7-11,14H,1-2H3/b13-7+

InChIKey

XQVRVLVORPSYNU-NTUHNPAUSA-N

Compound name

[(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 6
Patents: 256.07355 Da
Monoisotopic Mass: 2.2
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]+	257.080826	164.0
[M+Na]+	279.062768	176.1
[M-H]-	255.066274	167.5
[M+NH4]+	274.107373	177.1
[M+K]+	295.036708	169.0
[M+H-H2O]+	239.070810	149.9
[M+HCOO]-	301.071751	172.4
[M+CH3COO]-	315.087401	212.9
[M+Na-2H]-	277.048216	163.9
[M]+	256.07300142	157.5
[M]-	256.07409858	157.5

Literature stripe

literature stripe

Patent stripe

patents stripe