CID 11141768

Diplyne e

Structural Information

Molecular Formula
C16H17BrO2
SMILES
C(CCC#CC#CC(CO)O)C/C=C/C#C/C=C/Br
InChI
InChI=1S/C16H17BrO2/c17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(19)15-18/h4,6,12,14,16,18-19H,1-3,5,15H2/b6-4+,14-12+
InChIKey
DJSFMRMJRHIIBW-LZUOLKHISA-N
Compound name
(11E,15E)-16-bromohexadeca-11,15-dien-3,5,13-triyne-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.0412 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.04848 169.2
[M+Na]+ 343.03042 178.0
[M-H]- 319.03392 170.1
[M+NH4]+ 338.07502 176.2
[M+K]+ 359.00436 169.6
[M+H-H2O]+ 303.03846 160.3
[M+HCOO]- 365.03940 173.7
[M+CH3COO]- 379.05505 233.2
[M+Na-2H]- 341.01587 167.1
[M]+ 320.04065 168.5
[M]- 320.04175 168.5
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.