CID 15518454

Methyl 18,18-dibromo-17-octadecen-5,7-diynoate

Structural Information

Molecular Formula
C19H26Br2O2
SMILES
COC(=O)CCCC#CC#CCCCCCCCCC=C(Br)Br
InChI
InChI=1S/C19H26Br2O2/c1-23-19(22)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h16H,2-4,6,8,10,12-15,17H2,1H3
InChIKey
JBWUHDWKJDUVAJ-UHFFFAOYSA-N
Compound name
methyl 18,18-dibromooctadec-17-en-5,7-diynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.02997 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.03725 158.1
[M+Na]+ 467.01919 167.9
[M-H]- 443.02269 157.3
[M+NH4]+ 462.06379 167.8
[M+K]+ 482.99313 153.2
[M+H-H2O]+ 427.02723 154.7
[M+HCOO]- 489.02817 168.0
[M+CH3COO]- 503.04382 235.3
[M+Na-2H]- 465.00464 158.5
[M]+ 444.02942 175.6
[M]- 444.03052 175.6
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.