CID 358458

64505-77-7

Structural Information

Molecular Formula
C18H14ClNO3
SMILES
CCOC1=CC=CC=C1NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl
InChI
InChI=1S/C18H14ClNO3/c1-2-23-14-10-6-5-9-13(14)20-16-15(19)17(21)11-7-3-4-8-12(11)18(16)22/h3-10,20H,2H2,1H3
InChIKey
QOMDVZZHWUWJDC-UHFFFAOYSA-N
Compound name
2-chloro-3-(2-ethoxyanilino)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

327.06622 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.07350 172.6
[M+Na]+ 350.05544 182.7
[M-H]- 326.05894 180.6
[M+NH4]+ 345.10004 188.6
[M+K]+ 366.02938 176.6
[M+H-H2O]+ 310.06348 165.2
[M+HCOO]- 372.06442 191.3
[M+CH3COO]- 386.08007 211.2
[M+Na-2H]- 348.04089 177.1
[M]+ 327.06567 176.9
[M]- 327.06677 176.9
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