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]+ 326.09422 174.0
[M+Na]+ 348.07616 183.5
[M-H]- 324.07966 181.9
[M+NH4]+ 343.12076 190.1
[M+K]+ 364.05010 177.0
[M+H-H2O]+ 308.08420 166.9
[M+HCOO]- 370.08514 191.2
[M+CH3COO]- 384.10079 212.9
[M+Na-2H]- 346.06161 176.7
[M]+ 325.08639 176.7
[M]- 325.08749 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.