CID 21762913

Methyl 18-bromo-17z-octadecen-5,7,15-triynoate

Structural Information

Molecular Formula
C19H23BrO2
SMILES
COC(=O)CCCC#CC#CCCCCCCC#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/h16,18H,2-4,6,8,10,13,15,17H2,1H3/b18-16-
InChIKey
MVCJGXSDCQYJLT-VLGSPTGOSA-N
Compound name
methyl (Z)-18-bromooctadec-17-en-5,7,15-triynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.08813 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.09541 169.8
[M+Na]+ 385.07735 178.7
[M-H]- 361.08085 171.5
[M+NH4]+ 380.12195 176.9
[M+K]+ 401.05129 170.4
[M+H-H2O]+ 345.08539 160.6
[M+HCOO]- 407.08633 175.2
[M+CH3COO]- 421.10198 238.0
[M+Na-2H]- 383.06280 168.0
[M]+ 362.08758 171.0
[M]- 362.08868 171.0
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.