CID 461476

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

Structural Information

Molecular Formula
C17H15NO4
SMILES
C1=CC2C(C=C1)C(=O)C(=C(C2=O)NCC3=CC=C(C=C3)O)O
InChI
InChI=1S/C17H15NO4/c19-11-7-5-10(6-8-11)9-18-14-15(20)12-3-1-2-4-13(12)16(21)17(14)22/h1-8,12-13,18-19,22H,9H2
InChIKey
RUHWOZQTINIIAN-UHFFFAOYSA-N
Compound name
2-hydroxy-3-[(4-hydroxyphenyl)methylamino]-4a,8a-dihydronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.1001 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10738 165.0
[M+Na]+ 320.08932 172.6
[M-H]- 296.09282 170.3
[M+NH4]+ 315.13392 179.7
[M+K]+ 336.06326 167.6
[M+H-H2O]+ 280.09736 157.5
[M+HCOO]- 342.09830 184.3
[M+CH3COO]- 356.11395 202.7
[M+Na-2H]- 318.07477 169.0
[M]+ 297.09955 163.1
[M]- 297.10065 163.1
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.