CID 86155512

(2s,3s,4s)-5,7,9,11-tridecatetrayne-1,2,3,4-tetrol

Structural Information

Molecular Formula

C₁₃H₁₂O₄

SMILES

CC#CC#CC#CC#CC(C(C(CO)O)O)O

InChI

InChI=1S/C13H12O4/c1-2-3-4-5-6-7-8-9-11(15)13(17)12(16)10-14/h11-17H,10H2,1H3

InChIKey

CBKQFMQQQCEGGI-UHFFFAOYSA-N

Compound name

trideca-5,7,9,11-tetrayne-1,2,3,4-tetrol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 232.07356 Da
Monoisotopic Mass: -0.5
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]+	233.080836	166.5
[M+Na]+	255.062778	171.3
[M-H]-	231.066284	169.2
[M+NH4]+	250.107383	170.0
[M+K]+	271.036718	169.2
[M+H-H2O]+	215.070820	159.4
[M+HCOO]-	277.071761	165.6
[M+CH3COO]-	291.087411	242.2
[M+Na-2H]-	253.048226	162.7
[M]+	232.07301142	160.9
[M]-	232.07410858	160.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.