CID 277767

Dichloroallyl lawsone

Structural Information

Molecular Formula
C13H8Cl2O3
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CC=C(Cl)Cl)O
InChI
InChI=1S/C13H8Cl2O3/c14-10(15)6-5-9-11(16)7-3-1-2-4-8(7)12(17)13(9)18/h1-4,6,16H,5H2
InChIKey
LWQZLQISFLBSGW-UHFFFAOYSA-N
Compound name
3-(3,3-dichloroprop-2-enyl)-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

465
Patents

281.98505 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.99233 154.2
[M+Na]+ 304.97427 165.3
[M-H]- 280.97777 157.4
[M+NH4]+ 300.01887 172.5
[M+K]+ 320.94821 158.4
[M+H-H2O]+ 264.98231 150.7
[M+HCOO]- 326.98325 165.1
[M+CH3COO]- 340.99890 195.5
[M+Na-2H]- 302.95972 157.2
[M]+ 281.98450 157.6
[M]- 281.98560 157.6
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