CID 10860134

Diplyne d

Structural Information

Molecular Formula
C16H15BrO2
SMILES
C(CCC#CC#CC(CO)O)CC#CC#C/C=C/Br
InChI
InChI=1S/C16H15BrO2/c17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(19)15-18/h12,14,16,18-19H,1-3,5,15H2/b14-12+
InChIKey
XHSHGEFDZILCJI-WYMLVPIESA-N
Compound name
(E)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.02554 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.03282 161.8
[M+Na]+ 341.01476 167.7
[M-H]- 317.01826 164.0
[M+NH4]+ 336.05936 165.6
[M+K]+ 356.98870 162.9
[M+H-H2O]+ 301.02280 155.8
[M+HCOO]- 363.02374 163.6
[M+CH3COO]- 377.03939 244.7
[M+Na-2H]- 339.00021 159.2
[M]+ 318.02499 160.0
[M]- 318.02609 160.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.