CID 13846145

16-bromo-7e,11e,15e-hexadecatrien-5,13-diynoic acid

Structural Information

Molecular Formula
C16H17BrO2
SMILES
C(CC#C/C=C/CC/C=C/C#C/C=C/Br)CC(=O)O
InChI
InChI=1S/C16H17BrO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h2,4-5,7,13,15H,1,3,10,12,14H2,(H,18,19)/b4-2+,7-5+,15-13+
InChIKey
ZCXZAAWYVFPLMM-GAQMPSIGSA-N
Compound name
(7E,11E,15E)-16-bromohexadeca-7,11,15-trien-5,13-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.0412 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.04848 167.3
[M+Na]+ 343.03042 178.4
[M-H]- 319.03392 166.9
[M+NH4]+ 338.07502 179.0
[M+K]+ 359.00436 165.9
[M+H-H2O]+ 303.03846 157.7
[M+HCOO]- 365.03940 177.1
[M+CH3COO]- 379.05505 218.5
[M+Na-2H]- 341.01587 167.1
[M]+ 320.04065 171.8
[M]- 320.04175 171.8
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

No patent data available for this compound.