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]+ 333.112136 178.6
[M+Na]+ 355.094078 185.4
[M-H]- 331.097584 189.2
[M+NH4]+ 350.138683 192.1
[M+K]+ 371.068018 182.2
[M+H-H2O]+ 315.102120 170.3
[M+HCOO]- 377.103061 201.2
[M+CH3COO]- 391.118711 207.4
[M+Na-2H]- 353.079526 179.5
[M]+ 332.10431142 181.8
[M]- 332.10540858 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.