CID 2817422

2-(4-butylanilino)-3-chloronaphthoquinone

Structural Information

Molecular Formula
C20H18ClNO2
SMILES
CCCCC1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)Cl
InChI
InChI=1S/C20H18ClNO2/c1-2-3-6-13-9-11-14(12-10-13)22-18-17(21)19(23)15-7-4-5-8-16(15)20(18)24/h4-5,7-12,22H,2-3,6H2,1H3
InChIKey
OAXFZZLPWNLNKH-UHFFFAOYSA-N
Compound name
2-(4-butylanilino)-3-chloronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.1026 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.10988 179.1
[M+Na]+ 362.09182 188.4
[M-H]- 338.09532 186.6
[M+NH4]+ 357.13642 194.6
[M+K]+ 378.06576 181.1
[M+H-H2O]+ 322.09986 171.4
[M+HCOO]- 384.10080 196.9
[M+CH3COO]- 398.11645 214.9
[M+Na-2H]- 360.07727 182.3
[M]+ 339.10205 182.6
[M]- 339.10315 182.6
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

No patent data available for this compound.