CID 56935836

Methyl 18-bromo-15e,17e-octadecadien-5,7-diynoate

Structural Information

Molecular Formula
C19H25BrO2
SMILES
COC(=O)CCCC#CC#CCCCCCC/C=C/C=C/Br
InChI
InChI=1S/C19H25BrO2/c1-22-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20/h12,14,16,18H,2-4,6,8,10,13,15,17H2,1H3/b14-12+,18-16+
InChIKey
FNTJNYUUZXUSJG-IGPVVLDESA-N
Compound name
methyl (15E,17E)-18-bromooctadeca-15,17-dien-5,7-diynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

364.1038 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.11108 172.2
[M+Na]+ 387.09302 182.6
[M-H]- 363.09652 172.3
[M+NH4]+ 382.13762 183.4
[M+K]+ 403.06696 170.5
[M+H-H2O]+ 347.10106 162.1
[M+HCOO]- 409.10200 182.3
[M+CH3COO]- 423.11765 226.3
[M+Na-2H]- 385.07847 171.7
[M]+ 364.10325 179.1
[M]- 364.10435 179.1
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

patents stripe