CID 52591

73816-83-8

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]+ 237.03130 145.3
[M+Na]+ 259.01324 156.4
[M-H]- 235.01674 149.2
[M+NH4]+ 254.05784 165.1
[M+K]+ 274.98718 151.1
[M+H-H2O]+ 219.02128 140.9
[M+HCOO]- 281.02222 162.3
[M+CH3COO]- 295.03787 188.5
[M+Na-2H]- 256.99869 150.7
[M]+ 236.02347 148.5
[M]- 236.02457 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