CID 285575

3-chloro-2-(2-methylanilino)-1,4-naphthoquinone

Structural Information

Molecular Formula
C17H12ClNO2
SMILES
CC1=CC=CC=C1NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl
InChI
InChI=1S/C17H12ClNO2/c1-10-6-2-5-9-13(10)19-15-14(18)16(20)11-7-3-4-8-12(11)17(15)21/h2-9,19H,1H3
InChIKey
YAYFVDVCXXGDPM-UHFFFAOYSA-N
Compound name
2-chloro-3-(2-methylanilino)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

297.05566 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.06294 165.1
[M+Na]+ 320.04488 175.8
[M-H]- 296.04838 173.3
[M+NH4]+ 315.08948 182.4
[M+K]+ 336.01882 169.2
[M+H-H2O]+ 280.05292 158.2
[M+HCOO]- 342.05386 184.0
[M+CH3COO]- 356.06951 177.8
[M+Na-2H]- 318.03033 170.0
[M]+ 297.05511 167.6
[M]- 297.05621 167.6
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