CID 123439

2-(chloromethyl)-3-methyl-1,4-naphthalenedione

Structural Information

Molecular Formula
C12H9ClO2
SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)CCl
InChI
InChI=1S/C12H9ClO2/c1-7-10(6-13)12(15)9-5-3-2-4-8(9)11(7)14/h2-5H,6H2,1H3
InChIKey
PYQUHGSCPCDFBQ-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-3-methylnaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

220.02911 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.03639 141.8
[M+Na]+ 243.01833 153.4
[M-H]- 219.02183 147.1
[M+NH4]+ 238.06293 163.0
[M+K]+ 258.99227 148.4
[M+H-H2O]+ 203.02637 137.2
[M+HCOO]- 265.02731 160.1
[M+CH3COO]- 279.04296 188.9
[M+Na-2H]- 241.00378 147.6
[M]+ 220.02856 145.3
[M]- 220.02966 145.3
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.