CID 10449098

Diplyne c

Structural Information

Molecular Formula

C₁₆H₂₃BrO₂

SMILES

C(CCCCC#CC#CC(CO)O)CCC/C=C/Br

InChI

InChI=1S/C16H23BrO2/c17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(19)15-18/h12,14,16,18-19H,1-6,8,10,15H2/b14-12+

InChIKey

WPDBFRMBTCLQRW-WYMLVPIESA-N

Compound name

(E)-16-bromohexadec-15-en-3,5-diyne-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 326.08813 Da
Monoisotopic Mass: 4.5
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]+	327.09541	166.5
[M+Na]+	349.07735	176.6
[M-H]-	325.08085	165.2
[M+NH4]+	344.12195	177.7
[M+K]+	365.05129	164.9
[M+H-H2O]+	309.08539	156.9
[M+HCOO]-	371.08633	175.1
[M+CH3COO]-	385.10198	219.7
[M+Na-2H]-	347.06280	166.3
[M]+	326.08758	171.4
[M]-	326.08868	171.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.