CID 9978429

14,16-dibromo-7e,9e,13e,15z-hexadecatetraen-5-ynoic acid

Structural Information

Molecular Formula
C16H18Br2O2
SMILES
C(CC#C/C=C/C=C/CC/C=C(\C=C/Br)/Br)CC(=O)O
InChI
InChI=1S/C16H18Br2O2/c17-14-13-15(18)11-9-7-5-3-1-2-4-6-8-10-12-16(19)20/h1-3,5,11,13-14H,7-10,12H2,(H,19,20)/b2-1+,5-3+,14-13-,15-11+
InChIKey
IHOLWXBXQZKMFH-IYFNMWFESA-N
Compound name
(7E,9E,13E,15Z)-14,16-dibromohexadeca-7,9,13,15-tetraen-5-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.96735 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.97463 160.2
[M+Na]+ 422.95657 170.2
[M-H]- 398.96007 159.5
[M+NH4]+ 418.00117 173.8
[M+K]+ 438.93051 151.0
[M+H-H2O]+ 382.96461 161.5
[M+HCOO]- 444.96555 172.1
[M+CH3COO]- 458.98120 218.6
[M+Na-2H]- 420.94202 161.5
[M]+ 399.96680 186.1
[M]- 399.96790 186.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.