CID 43050

2-chloro-3-ethoxy-1,4-naphthoquinone

Structural Information

Molecular Formula
C12H9ClO3
SMILES
CCOC1=C(C(=O)C2=CC=CC=C2C1=O)Cl
InChI
InChI=1S/C12H9ClO3/c1-2-16-12-9(13)10(14)7-5-3-4-6-8(7)11(12)15/h3-6H,2H2,1H3
InChIKey
YLULGOCHLLLHOM-UHFFFAOYSA-N
Compound name
2-chloro-3-ethoxynaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

46
Patents

236.02402 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.031296 144.7
[M+Na]+ 259.013238 156.3
[M-H]- 235.016744 150.1
[M+NH4]+ 254.057843 165.2
[M+K]+ 274.987178 151.8
[M+H-H2O]+ 219.021280 140.0
[M+HCOO]- 281.022221 163.3
[M+CH3COO]- 295.037871 191.0
[M+Na-2H]- 256.998686 150.6
[M]+ 236.02347142 149.7
[M]- 236.02456858 149.7
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