CID 367789

Nsc637731

Structural Information

Molecular Formula
C18H15NO2
SMILES
C1=CC=C(C=C1)CCNC2=CC(=O)C(=O)C3=CC=CC=C32
InChI
InChI=1S/C18H15NO2/c20-17-12-16(14-8-4-5-9-15(14)18(17)21)19-11-10-13-6-2-1-3-7-13/h1-9,12,19H,10-11H2
InChIKey
CWFAFDYCTDBGBE-UHFFFAOYSA-N
Compound name
4-(2-phenylethylamino)naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.1103 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.11758 162.0
[M+Na]+ 300.09952 169.6
[M-H]- 276.10302 169.5
[M+NH4]+ 295.14412 178.6
[M+K]+ 316.07346 164.2
[M+H-H2O]+ 260.10756 153.7
[M+HCOO]- 322.10850 185.2
[M+CH3COO]- 336.12415 202.9
[M+Na-2H]- 298.08497 168.4
[M]+ 277.10975 161.6
[M]- 277.11085 161.6
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.