CID 56935818

18-bromooctadeca-5,7,17-triynoic acid

Structural Information

Molecular Formula
C18H23BrO2
SMILES
C(CCCCC#CBr)CCCC#CC#CCCCC(=O)O
InChI
InChI=1S/C18H23BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-3,5,7,9,11-14,16H2,(H,20,21)
InChIKey
PMILLCBGPQOPQV-UHFFFAOYSA-N
Compound name
18-bromooctadeca-5,7,17-triynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.08813 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.09541 168.3
[M+Na]+ 373.07735 176.9
[M-H]- 349.08085 169.5
[M+NH4]+ 368.12195 175.2
[M+K]+ 389.05129 168.8
[M+H-H2O]+ 333.08539 159.2
[M+HCOO]- 395.08633 173.2
[M+CH3COO]- 409.10198 237.1
[M+Na-2H]- 371.06280 166.5
[M]+ 350.08758 169.0
[M]- 350.08868 169.0
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.