CID 11731729

Chembl468248

Structural Information

Molecular Formula
C16H15BrO4S
SMILES
C(CCC#CC#C/C=C/Br)CC#CC#CCCOS(=O)(=O)O
InChI
InChI=1S/C16H15BrO4S/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-22(18,19)20/h13,15H,1-4,14,16H2,(H,18,19,20)/b15-13+
InChIKey
ZYRPLGCEMFCUPQ-FYWRMAATSA-N
Compound name
[(E)-16-bromohexadec-15-en-3,5,11,13-tetraynyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.98743 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.99471 168.0
[M+Na]+ 404.97665 174.2
[M-H]- 380.98015 171.1
[M+NH4]+ 400.02125 171.8
[M+K]+ 420.95059 170.3
[M+H-H2O]+ 364.98469 162.2
[M+HCOO]- 426.98563 169.2
[M+CH3COO]- 441.00128 245.9
[M+Na-2H]- 402.96210 165.2
[M]+ 381.98688 167.3
[M]- 381.98798 167.3
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

No patent data available for this compound.