CID 13846144

Methyl 18,18-dibromo-9e,17-octadecadien-5,7-diynoate

Structural Information

Molecular Formula
C19H24Br2O2
SMILES
COC(=O)CCCC#CC#C/C=C/CCCCCCC=C(Br)Br
InChI
InChI=1S/C19H24Br2O2/c1-23-19(22)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,16H,4,6,8,10,12-15,17H2,1H3/b3-2+
InChIKey
XNQDEQWLQKGTCD-NSCUHMNNSA-N
Compound name
methyl (9E)-18,18-dibromooctadeca-9,17-dien-5,7-diynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.0143 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.02158 158.6
[M+Na]+ 465.00352 168.6
[M-H]- 441.00702 157.8
[M+NH4]+ 460.04812 168.3
[M+K]+ 480.97746 153.5
[M+H-H2O]+ 425.01156 155.2
[M+HCOO]- 487.01250 168.6
[M+CH3COO]- 501.02815 234.6
[M+Na-2H]- 462.98897 158.9
[M]+ 442.01375 175.7
[M]- 442.01485 175.7
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.