CID 501299

1h-naphtho[2,3-f]indazole-4,11-dione, 6,7,8,9-tetrahydro-5,10-dihydroxy-1-methyl-

Structural Information

Molecular Formula
C16H14N2O4
SMILES
CN1C2=C(C=N1)C(=O)C3=C(C4=C(CCCC4)C(=C3C2=O)O)O
InChI
InChI=1S/C16H14N2O4/c1-18-12-9(6-17-18)15(21)10-11(16(12)22)14(20)8-5-3-2-4-7(8)13(10)19/h6,19-20H,2-5H2,1H3
InChIKey
QPRSJNUJYDSTNK-UHFFFAOYSA-N
Compound name
5,10-dihydroxy-1-methyl-6,7,8,9-tetrahydronaphtho[2,3-f]indazole-4,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.09537 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.102646 167.3
[M+Na]+ 321.084588 177.9
[M-H]- 297.088094 169.1
[M+NH4]+ 316.129193 183.9
[M+K]+ 337.058528 172.2
[M+H-H2O]+ 281.092630 160.4
[M+HCOO]- 343.093571 180.3
[M+CH3COO]- 357.109221 178.0
[M+Na-2H]- 319.070036 169.4
[M]+ 298.09482142 166.9
[M]- 298.09591858 166.9
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.