CID 52591

2-chloro-3-(2-hydroxyethyl)-1,4-naphthoquinone

Structural Information

Molecular Formula
C12H9ClO3
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)CCO
InChI
InChI=1S/C12H9ClO3/c13-10-9(5-6-14)11(15)7-3-1-2-4-8(7)12(10)16/h1-4,14H,5-6H2
InChIKey
LTJOCZQFODMSNN-UHFFFAOYSA-N
Compound name
2-chloro-3-(2-hydroxyethyl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

236.02402 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.031296 145.3
[M+Na]+ 259.013238 156.4
[M-H]- 235.016744 149.2
[M+NH4]+ 254.057843 165.1
[M+K]+ 274.987178 151.1
[M+H-H2O]+ 219.021280 140.9
[M+HCOO]- 281.022221 162.3
[M+CH3COO]- 295.037871 188.5
[M+Na-2H]- 256.998686 150.7
[M]+ 236.02347142 148.5
[M]- 236.02456858 148.5
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

patents stripe