CID 461474

2-[(4-chlorophenyl)methylamino]-3-hydroxy-4a,8a-dihydronaphthalene-1,4-dione

Structural Information

Molecular Formula
C17H14ClNO3
SMILES
C1=CC2C(C=C1)C(=O)C(=C(C2=O)NCC3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C17H14ClNO3/c18-11-7-5-10(6-8-11)9-19-14-15(20)12-3-1-2-4-13(12)16(21)17(14)22/h1-8,12-13,19,22H,9H2
InChIKey
RGQUESXVFMWUOL-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenyl)methylamino]-3-hydroxy-4a,8a-dihydronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.06622 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.07350 169.0
[M+Na]+ 338.05544 178.1
[M-H]- 314.05894 175.5
[M+NH4]+ 333.10004 184.8
[M+K]+ 354.02938 171.6
[M+H-H2O]+ 298.06348 162.3
[M+HCOO]- 360.06442 185.2
[M+CH3COO]- 374.08007 206.3
[M+Na-2H]- 336.04089 172.8
[M]+ 315.06567 169.8
[M]- 315.06677 169.8
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.