CID 5481197

135330-13-1

Structural Information

Molecular Formula
C16H10N2O5
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)NC3=CC(=CC=C3)[N+](=O)[O-])O
InChI
InChI=1S/C16H10N2O5/c19-14-11-6-1-2-7-12(11)15(20)16(21)13(14)17-9-4-3-5-10(8-9)18(22)23/h1-8,17,19H
InChIKey
FWJIFYWPDQDCEC-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(3-nitroanilino)naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.05896 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.06624 164.4
[M+Na]+ 333.04818 171.6
[M-H]- 309.05168 171.3
[M+NH4]+ 328.09278 177.9
[M+K]+ 349.02212 163.3
[M+H-H2O]+ 293.05622 160.8
[M+HCOO]- 355.05716 187.5
[M+CH3COO]- 369.07281 200.5
[M+Na-2H]- 331.03363 171.8
[M]+ 310.05841 162.5
[M]- 310.05951 162.5
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.