CID 1550197

Nsc646498

Structural Information

Molecular Formula
C16H11NO4
SMILES
C1/C(=C/C2=CC(=CC=C2)[N+](=O)[O-])/C(=O)C3=CC=CC=C3O1
InChI
InChI=1S/C16H11NO4/c18-16-12(10-21-15-7-2-1-6-14(15)16)8-11-4-3-5-13(9-11)17(19)20/h1-9H,10H2/b12-8-
InChIKey
NBQPUTOGVZAGGJ-WQLSENKSSA-N
Compound name
(3Z)-3-[(3-nitrophenyl)methylidene]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.06882 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.076096 161.1
[M+Na]+ 304.058038 167.6
[M-H]- 280.061544 169.2
[M+NH4]+ 299.102643 175.4
[M+K]+ 320.031978 160.4
[M+H-H2O]+ 264.066080 157.5
[M+HCOO]- 326.067021 182.5
[M+CH3COO]- 340.082671 193.3
[M+Na-2H]- 302.043486 169.0
[M]+ 281.06827142 158.7
[M]- 281.06936858 158.7
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.