CID 10450345

18-bromo-13e,17e-octadecatrien-5,7,15-triynoic acid

Structural Information

Molecular Formula
C18H19BrO2
SMILES
C(CCC#CC#CCCCC(=O)O)C/C=C/C#C/C=C/Br
InChI
InChI=1S/C18H19BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h7,9,15,17H,1-3,5,12,14,16H2,(H,20,21)/b9-7+,17-15+
InChIKey
ILLQTNBLZVKTRJ-YAMIPUGFSA-N
Compound name
(13E,17E)-18-bromooctadeca-13,17-dien-5,7,15-triynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.05685 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.064126 171.2
[M+Na]+ 369.046068 180.1
[M-H]- 345.049574 172.5
[M+NH4]+ 364.090673 178.2
[M+K]+ 385.020008 171.4
[M+H-H2O]+ 329.054110 162.1
[M+HCOO]- 391.055051 176.1
[M+CH3COO]- 405.070701 235.8
[M+Na-2H]- 367.031516 169.1
[M]+ 346.05630142 171.3
[M]- 346.05739858 171.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.