CID 54611680

14,16-dibromo-7e,13e,15z-hexadecatrien-5-ynoic acid

Structural Information

Molecular Formula
C16H20Br2O2
SMILES
C(CC/C=C(\C=C/Br)/Br)C/C=C/C#CCCCC(=O)O
InChI
InChI=1S/C16H20Br2O2/c17-14-13-15(18)11-9-7-5-3-1-2-4-6-8-10-12-16(19)20/h1-2,11,13-14H,3,5,7-10,12H2,(H,19,20)/b2-1+,14-13-,15-11+
InChIKey
VDRFUGQYPWWVGI-FRJBALQRSA-N
Compound name
(7E,13E,15Z)-14,16-dibromohexadeca-7,13,15-trien-5-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.983 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.99028 160.7
[M+Na]+ 424.97222 170.6
[M-H]- 400.97572 160.0
[M+NH4]+ 420.01682 174.4
[M+K]+ 440.94616 151.7
[M+H-H2O]+ 384.98026 162.0
[M+HCOO]- 446.98120 172.5
[M+CH3COO]- 460.99685 219.6
[M+Na-2H]- 422.95767 162.1
[M]+ 401.98245 187.2
[M]- 401.98355 187.2
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.