CID 364454

Acetoacrone

Structural Information

Molecular Formula
C24H18N2O5
SMILES
CC(=O)C1=CC=C(C=C1)NC(=O)COC(=O)C2=CC=CC3=C2NC4=CC=CC=C4C3=O
InChI
InChI=1S/C24H18N2O5/c1-14(27)15-9-11-16(12-10-15)25-21(28)13-31-24(30)19-7-4-6-18-22(19)26-20-8-3-2-5-17(20)23(18)29/h2-12H,13H2,1H3,(H,25,28)(H,26,29)
InChIKey
USWITJBAYINNFK-UHFFFAOYSA-N
Compound name
[2-(4-acetylanilino)-2-oxoethyl] 9-oxo-10H-acridine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.12158 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.12886 195.7
[M+Na]+ 437.11080 202.7
[M-H]- 413.11430 201.6
[M+NH4]+ 432.15540 204.7
[M+K]+ 453.08474 197.6
[M+H-H2O]+ 397.11884 185.2
[M+HCOO]- 459.11978 213.7
[M+CH3COO]- 473.13543 226.7
[M+Na-2H]- 435.09625 199.8
[M]+ 414.12103 198.5
[M]- 414.12213 198.5
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.