CID 135459757

Nsc-133800

Structural Information

Molecular Formula
C16H9NO6
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)C(=O)C3=CC(=CC=C3)[N+](=O)[O-])O
InChI
InChI=1S/C16H9NO6/c18-14(9-4-3-5-10(8-9)17(21)22)13-15(19)11-6-1-2-7-12(11)23-16(13)20/h1-8,19H
InChIKey
NSVOQCVVOPNJJZ-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(3-nitrobenzoyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

311.043 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.05028 164.8
[M+Na]+ 334.03222 172.6
[M-H]- 310.03572 172.6
[M+NH4]+ 329.07682 177.0
[M+K]+ 350.00616 166.3
[M+H-H2O]+ 294.04026 161.0
[M+HCOO]- 356.04120 186.6
[M+CH3COO]- 370.05685 197.3
[M+Na-2H]- 332.01767 172.8
[M]+ 311.04245 165.9
[M]- 311.04355 165.9
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.