CID 9543590

Chembl481648

Structural Information

Molecular Formula
C18H23BrO2
SMILES
C(CCC#C/C=C/CCCCC#C/C=C/Br)CCC(=O)O
InChI
InChI=1S/C18H23BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,15,17H,3,5,7-10,12,14,16H2,(H,20,21)/b2-1+,17-15+
InChIKey
PKRHWWLSHFMWNA-UUUWWEMDSA-N
Compound name
(9E,17E)-18-bromooctadeca-9,17-dien-7,15-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

350.08813 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.09541 171.6
[M+Na]+ 373.07735 182.0
[M-H]- 349.08085 171.0
[M+NH4]+ 368.12195 182.7
[M+K]+ 389.05129 169.6
[M+H-H2O]+ 333.08539 161.8
[M+HCOO]- 395.08633 180.9
[M+CH3COO]- 409.10198 223.0
[M+Na-2H]- 371.06280 170.9
[M]+ 350.08758 177.1
[M]- 350.08868 177.1
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.