CID 15518451

Methyl 18-bromo-octadeca-5e,17e-diene-15-ynoate

Structural Information

Molecular Formula
C19H29BrO2
SMILES
COC(=O)CCC/C=C/CCCCCCCCC#C/C=C/Br
InChI
InChI=1S/C19H29BrO2/c1-22-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20/h9,11,16,18H,2-8,10,13,15,17H2,1H3/b11-9+,18-16+
InChIKey
RJHPNNYGRMJAPM-GEFYFZSISA-N
Compound name
methyl (5E,17E)-18-bromooctadeca-5,17-dien-15-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

368.1351 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.14238 177.7
[M+Na]+ 391.12432 187.1
[M-H]- 367.12782 177.3
[M+NH4]+ 386.16892 192.6
[M+K]+ 407.09826 172.9
[M+H-H2O]+ 351.13236 170.6
[M+HCOO]- 413.13330 192.5
[M+CH3COO]- 427.14895 216.7
[M+Na-2H]- 389.10977 178.2
[M]+ 368.13455 193.8
[M]- 368.13565 193.8
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

patents stripe