CID 56935834

Methyl 18-bromo-9e,15e,17e-octadecatrien-5,7-diynoate

Structural Information

Molecular Formula
C19H23BrO2
SMILES
COC(=O)CCCC#CC#C/C=C/CCCC/C=C/C=C/Br
InChI
InChI=1S/C19H23BrO2/c1-22-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20/h2-3,12,14,16,18H,4,6,8,10,13,15,17H2,1H3/b3-2+,14-12+,18-16+
InChIKey
YKOBJMJJNKUNFF-FRUCDINQSA-N
Compound name
methyl (9E,15E,17E)-18-bromooctadeca-9,15,17-trien-5,7-diynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.08813 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.09541 173.1
[M+Na]+ 385.07735 183.7
[M-H]- 361.08085 173.2
[M+NH4]+ 380.12195 184.2
[M+K]+ 401.05129 171.2
[M+H-H2O]+ 345.08539 163.0
[M+HCOO]- 407.08633 183.2
[M+CH3COO]- 421.10198 225.4
[M+Na-2H]- 383.06280 172.4
[M]+ 362.08758 179.5
[M]- 362.08868 179.5
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.