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]+ 347.06413 171.2
[M+Na]+ 369.04607 180.1
[M-H]- 345.04957 172.5
[M+NH4]+ 364.09067 178.2
[M+K]+ 385.02001 171.4
[M+H-H2O]+ 329.05411 162.1
[M+HCOO]- 391.05505 176.1
[M+CH3COO]- 405.07070 235.8
[M+Na-2H]- 367.03152 169.1
[M]+ 346.05630 171.3
[M]- 346.05740 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.