CID 27459

15707-32-1

Structural Information

Molecular Formula
C11H7ClO3
SMILES
COC1=C(C(=O)C2=CC=CC=C2C1=O)Cl
InChI
InChI=1S/C11H7ClO3/c1-15-11-8(12)9(13)6-4-2-3-5-7(6)10(11)14/h2-5H,1H3
InChIKey
MLABDRCTCNEFPX-UHFFFAOYSA-N
Compound name
2-chloro-3-methoxynaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

36
Patents

222.00838 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.01566 139.9
[M+Na]+ 244.99760 151.9
[M-H]- 221.00110 145.5
[M+NH4]+ 240.04220 161.0
[M+K]+ 260.97154 147.7
[M+H-H2O]+ 205.00564 135.4
[M+HCOO]- 267.00658 158.8
[M+CH3COO]- 281.02223 188.0
[M+Na-2H]- 242.98305 146.4
[M]+ 222.00783 144.6
[M]- 222.00893 144.6
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