CID 23427192

Ethyl 18-bromooctadec-17-en-5,7,15-triynoate

Structural Information

Molecular Formula
C20H25BrO2
SMILES
CCOC(=O)CCCC#CC#CCCCCCCC#C/C=C/Br
InChI
InChI=1S/C20H25BrO2/c1-2-23-20(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21/h17,19H,2-5,7,9,11,14,16,18H2,1H3/b19-17+
InChIKey
RQDVGKQXVLWXLM-HTXNQAPBSA-N
Compound name
ethyl (E)-18-bromooctadec-17-en-5,7,15-triynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.1038 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.11108 171.2
[M+Na]+ 399.09302 179.9
[M-H]- 375.09652 172.8
[M+NH4]+ 394.13762 178.1
[M+K]+ 415.06696 171.5
[M+H-H2O]+ 359.10106 161.9
[M+HCOO]- 421.10200 176.4
[M+CH3COO]- 435.11765 239.0
[M+Na-2H]- 397.07847 169.2
[M]+ 376.10325 172.5
[M]- 376.10435 172.5
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.