CID 13846143

18,18-dibromo-9e,17-octadecadien-5,7-diynoic acid

Structural Information

Molecular Formula
C18H22Br2O2
SMILES
C(CCCC=C(Br)Br)CC/C=C/C#CC#CCCCC(=O)O
InChI
InChI=1S/C18H22Br2O2/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2,15H,3,5,7,9,11-14,16H2,(H,21,22)/b2-1+
InChIKey
BMEOSHPPYQPJIM-OWOJBTEDSA-N
Compound name
(9E)-18,18-dibromooctadeca-9,17-dien-5,7-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.99866 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.00594 157.8
[M+Na]+ 450.98788 167.7
[M-H]- 426.99138 156.4
[M+NH4]+ 446.03248 167.4
[M+K]+ 466.96182 152.3
[M+H-H2O]+ 410.99592 154.5
[M+HCOO]- 472.99686 167.2
[M+CH3COO]- 487.01251 232.2
[M+Na-2H]- 448.97333 158.0
[M]+ 427.99811 173.8
[M]- 427.99921 173.8
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.