CID 11726082

Methyl 18-bromo-9z,17e-octadecadien-5,7,15-triynoate

Structural Information

Molecular Formula
C19H21BrO2
SMILES
COC(=O)CCCC#CC#C/C=C\CCCCC#C/C=C/Br
InChI
InChI=1S/C19H21BrO2/c1-22-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20/h2-3,16,18H,4,6,8,10,13,15,17H2,1H3/b3-2-,18-16+
InChIKey
NJEMPHLDPZLATA-NZOCAIPOSA-N
Compound name
methyl (9Z,17E)-18-bromooctadeca-9,17-dien-5,7,15-triynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.07248 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.07976 171.1
[M+Na]+ 383.06170 180.1
[M-H]- 359.06520 172.8
[M+NH4]+ 378.10630 178.2
[M+K]+ 399.03564 171.5
[M+H-H2O]+ 343.06974 161.9
[M+HCOO]- 405.07068 176.5
[M+CH3COO]- 419.08633 237.5
[M+Na-2H]- 381.04715 169.1
[M]+ 360.07193 171.9
[M]- 360.07303 171.9
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.