CID 5312954

18-bromo-17e-octadecen-5,7,15-triynoic acid

Structural Information

Molecular Formula
C18H21BrO2
SMILES
C(CCCC#CC#CCCCC(=O)O)CCC#C/C=C/Br
InChI
InChI=1S/C18H21BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h15,17H,1-3,5,7,9,12,14,16H2,(H,20,21)/b17-15+
InChIKey
OXVNISBZKQCMOO-BMRADRMJSA-N
Compound name
(E)-18-bromooctadec-17-en-5,7,15-triynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

348.07248 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.07976 169.9
[M+Na]+ 371.06170 178.7
[M-H]- 347.06520 171.2
[M+NH4]+ 366.10630 176.9
[M+K]+ 387.03564 170.3
[M+H-H2O]+ 331.06974 160.8
[M+HCOO]- 393.07068 174.8
[M+CH3COO]- 407.08633 236.3
[M+Na-2H]- 369.04715 167.9
[M]+ 348.07193 170.3
[M]- 348.07303 170.3
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