CID 135429963

Nsc627524

Structural Information

Molecular Formula
C13H9NO4
SMILES
C1CC(=O)C2=C(C3=C(C=CN=C3)C(=C2C1=O)O)O
InChI
InChI=1S/C13H9NO4/c15-8-1-2-9(16)11-10(8)12(17)6-3-4-14-5-7(6)13(11)18/h3-5,17-18H,1-2H2
InChIKey
HLBOQAGQMVEOJQ-UHFFFAOYSA-N
Compound name
5,10-dihydroxy-7,8-dihydrobenzo[g]isoquinoline-6,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.05316 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.060436 149.1
[M+Na]+ 266.042378 159.4
[M-H]- 242.045884 151.3
[M+NH4]+ 261.086983 166.4
[M+K]+ 282.016318 154.9
[M+H-H2O]+ 226.050420 142.5
[M+HCOO]- 288.051361 165.7
[M+CH3COO]- 302.067011 190.0
[M+Na-2H]- 264.027826 155.4
[M]+ 243.05261142 148.3
[M]- 243.05370858 148.3
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.