CID 364453

Chloroacrone

Structural Information

Molecular Formula
C22H15ClN2O4
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(N2)C(=CC=C3)C(=O)OCC(=O)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H15ClN2O4/c23-13-8-10-14(11-9-13)24-19(26)12-29-22(28)17-6-3-5-16-20(17)25-18-7-2-1-4-15(18)21(16)27/h1-11H,12H2,(H,24,26)(H,25,27)
InChIKey
NQUKUMYSMYTFRJ-UHFFFAOYSA-N
Compound name
[2-(4-chloroanilino)-2-oxoethyl] 9-oxo-10H-acridine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.07202 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.07930 190.5
[M+Na]+ 429.06124 199.9
[M-H]- 405.06474 196.7
[M+NH4]+ 424.10584 201.4
[M+K]+ 445.03518 192.8
[M+H-H2O]+ 389.06928 181.3
[M+HCOO]- 451.07022 205.7
[M+CH3COO]- 465.08587 200.2
[M+Na-2H]- 427.04669 196.4
[M]+ 406.07147 195.4
[M]- 406.07257 195.4
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.