CID 6003241

Brn 2661231

Structural Information

Molecular Formula
C21H18O3
SMILES
CCOC(=O)/C(=C/C1=C2C=CC=CC2=CC3=CC=CC=C31)/C(=O)C
InChI
InChI=1S/C21H18O3/c1-3-24-21(23)19(14(2)22)13-20-17-10-6-4-8-15(17)12-16-9-5-7-11-18(16)20/h4-13H,3H2,1-2H3/b19-13+
InChIKey
CDIYMHBFBYSKRQ-CPNJWEJPSA-N
Compound name
ethyl (2E)-2-(anthracen-9-ylmethylidene)-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.12558 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.13286 174.5
[M+Na]+ 341.11480 181.9
[M-H]- 317.11830 179.6
[M+NH4]+ 336.15940 190.6
[M+K]+ 357.08874 177.1
[M+H-H2O]+ 301.12284 166.6
[M+HCOO]- 363.12378 194.0
[M+CH3COO]- 377.13943 209.5
[M+Na-2H]- 339.10025 178.5
[M]+ 318.12503 178.2
[M]- 318.12613 178.2
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.