CID 9839140

Schembl13004933

Structural Information

Molecular Formula
C18H16O4
SMILES
C1=CC=C(C(=C1)/C=C\C=C\C=C\C(=O)O)/C=C/C=C/C(=O)O
InChI
InChI=1S/C18H16O4/c19-17(20)13-4-2-1-3-9-15-10-5-6-11-16(15)12-7-8-14-18(21)22/h1-14H,(H,19,20)(H,21,22)/b2-1+,9-3-,12-7+,13-4+,14-8+
InChIKey
OJMDEDLCJJPJFR-PZYDCVNFSA-N
Compound name
(2E,4E,6Z)-7-[2-[(1E,3E)-4-carboxybuta-1,3-dienyl]phenyl]hepta-2,4,6-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

296.10486 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.11214 169.9
[M+Na]+ 319.09408 175.2
[M-H]- 295.09758 169.8
[M+NH4]+ 314.13868 183.5
[M+K]+ 335.06802 168.2
[M+H-H2O]+ 279.10212 163.4
[M+HCOO]- 341.10306 188.7
[M+CH3COO]- 355.11871 195.3
[M+Na-2H]- 317.07953 169.3
[M]+ 296.10431 168.8
[M]- 296.10541 168.8
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

patents stripe