CID 3281090

2-chloro-3-(4-isopropylanilino)naphthoquinone

Structural Information

Molecular Formula
C19H16ClNO2
SMILES
CC(C)C1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl
InChI
InChI=1S/C19H16ClNO2/c1-11(2)12-7-9-13(10-8-12)21-17-16(20)18(22)14-5-3-4-6-15(14)19(17)23/h3-11,21H,1-2H3
InChIKey
ODRWCOACCRFWTB-UHFFFAOYSA-N
Compound name
2-chloro-3-(4-propan-2-ylanilino)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.08694 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.094216 174.0
[M+Na]+ 348.076158 183.5
[M-H]- 324.079664 181.9
[M+NH4]+ 343.120763 190.1
[M+K]+ 364.050098 177.0
[M+H-H2O]+ 308.084200 166.9
[M+HCOO]- 370.085141 191.2
[M+CH3COO]- 384.100791 212.9
[M+Na-2H]- 346.061606 176.7
[M]+ 325.08639142 176.7
[M]- 325.08748858 176.7
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.