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

16
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

literature stripe

Patent stripe

patents stripe