CID 10381506

Diplyne b

Structural Information

Molecular Formula

C₁₆H₁₉BrO₂

SMILES

C(CCCC#CC#CC(CO)O)CCC#C/C=C\Br

InChI

InChI=1S/C16H19BrO2/c17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(19)15-18/h12,14,16,18-19H,1-6,15H2/b14-12-

InChIKey

VNGBJHIEIWROOZ-OWBHPGMISA-N

Compound name

(Z)-16-bromohexadec-15-en-3,5,13-triyne-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 322.05685 Da
Monoisotopic Mass: 3.8
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]+	323.06413	167.8
[M+Na]+	345.04607	176.5
[M-H]-	321.04957	168.7
[M+NH4]+	340.09067	174.9
[M+K]+	361.02001	168.4
[M+H-H2O]+	305.05411	158.9
[M+HCOO]-	367.05505	172.3
[M+CH3COO]-	381.07070	233.7
[M+Na-2H]-	343.03152	165.9
[M]+	322.05630	167.5
[M]-	322.05740	167.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.