CID 56935833

18-bromo-9e,15e,17e-octadecatrien-5,7-diynoic acid

Structural Information

Molecular Formula
C18H21BrO2
SMILES
C(CC/C=C/C#CC#CCCCC(=O)O)C/C=C/C=C/Br
InChI
InChI=1S/C18H21BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,11,13,15,17H,3,5,7,9,12,14,16H2,(H,20,21)/b2-1+,13-11+,17-15+
InChIKey
JLONCFUADLRPHE-BKSUHFPWSA-N
Compound name
(9E,15E,17E)-18-bromooctadeca-9,15,17-trien-5,7-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.07248 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.07976 172.2
[M+Na]+ 371.06170 182.7
[M-H]- 347.06520 171.6
[M+NH4]+ 366.10630 183.2
[M+K]+ 387.03564 169.9
[M+H-H2O]+ 331.06974 162.3
[M+HCOO]- 393.07068 181.6
[M+CH3COO]- 407.08633 222.5
[M+Na-2H]- 369.04715 171.4
[M]+ 348.07193 177.2
[M]- 348.07303 177.2
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.