CID 781109

130089-98-4

Structural Information

Molecular Formula
C18H12ClNO3
SMILES
CC(=O)C1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl
InChI
InChI=1S/C18H12ClNO3/c1-10(21)11-6-8-12(9-7-11)20-16-15(19)17(22)13-4-2-3-5-14(13)18(16)23/h2-9,20H,1H3
InChIKey
LSQZKIQSQHZVQS-UHFFFAOYSA-N
Compound name
2-(4-acetylanilino)-3-chloronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

7
Patents

325.05057 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.05785 171.1
[M+Na]+ 348.03979 181.1
[M-H]- 324.04329 179.2
[M+NH4]+ 343.08439 187.0
[M+K]+ 364.01373 175.0
[M+H-H2O]+ 308.04783 164.0
[M+HCOO]- 370.04877 189.0
[M+CH3COO]- 384.06442 211.4
[M+Na-2H]- 346.02524 174.5
[M]+ 325.05002 174.2
[M]- 325.05112 174.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe