CID 461462

2-(4-acetylanilino)-3-chloro-4a,8a-dihydronaphthalene-1,4-dione

Structural Information

Molecular Formula
C18H14ClNO3
SMILES
CC(=O)C1=CC=C(C=C1)NC2=C(C(=O)C3C=CC=CC3C2=O)Cl
InChI
InChI=1S/C18H14ClNO3/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/h2-9,13-14,20H,1H3
InChIKey
WHCNMBXRXXSFEI-UHFFFAOYSA-N
Compound name
2-(4-acetylanilino)-3-chloro-4a,8a-dihydronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.06622 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.07350 172.1
[M+Na]+ 350.05544 181.1
[M-H]- 326.05894 179.9
[M+NH4]+ 345.10004 187.9
[M+K]+ 366.02938 175.1
[M+H-H2O]+ 310.06348 165.1
[M+HCOO]- 372.06442 188.6
[M+CH3COO]- 386.08007 211.7
[M+Na-2H]- 348.04089 174.6
[M]+ 327.06567 173.7
[M]- 327.06677 173.7
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.