CID 10822604

Chembl498234

Structural Information

Molecular Formula
C14H16O2
SMILES
CC/C=C/C#C/C=C/C#CCCCC(=O)O
InChI
InChI=1S/C14H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4,7-8H,2,11-13H2,1H3,(H,15,16)/b4-3+,8-7+
InChIKey
IHXAUHSVYVDJQO-DYWGDJMRSA-N
Compound name
(7E,11E)-tetradeca-7,11-dien-5,9-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

216.11504 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.12232 160.6
[M+Na]+ 239.10426 169.2
[M-H]- 215.10776 160.3
[M+NH4]+ 234.14886 172.6
[M+K]+ 255.07820 164.4
[M+H-H2O]+ 199.11230 147.2
[M+HCOO]- 261.11324 168.5
[M+CH3COO]- 275.12889 209.7
[M+Na-2H]- 237.08971 159.9
[M]+ 216.11449 153.0
[M]- 216.11559 153.0
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

patents stripe