CID 7285122

331461-01-9

Structural Information

Molecular Formula
C21H16O4
SMILES
CC1=CC=C(C=C1)C(=O)/C=C\C2=CC=C(C=C2)OC(=O)C3=CC=CO3
InChI
InChI=1S/C21H16O4/c1-15-4-9-17(10-5-15)19(22)13-8-16-6-11-18(12-7-16)25-21(23)20-3-2-14-24-20/h2-14H,1H3/b13-8-
InChIKey
SQTDGQOHRFSBJZ-JYRVWZFOSA-N
Compound name
[4-[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.10486 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.11214 178.6
[M+Na]+ 355.09408 185.4
[M-H]- 331.09758 189.2
[M+NH4]+ 350.13868 192.1
[M+K]+ 371.06802 182.2
[M+H-H2O]+ 315.10212 170.3
[M+HCOO]- 377.10306 201.2
[M+CH3COO]- 391.11871 207.4
[M+Na-2H]- 353.07953 179.5
[M]+ 332.10431 181.8
[M]- 332.10541 181.8
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

No patent data available for this compound.