CID 6447603

4h-1-benzopyran-4-one, 2,3-dihydro-7-methoxy-3-((4-nitrophenyl)methylene)-

Structural Information

Molecular Formula
C17H13NO5
SMILES
COC1=CC2=C(C=C1)C(=O)/C(=C\C3=CC=C(C=C3)[N+](=O)[O-])/CO2
InChI
InChI=1S/C17H13NO5/c1-22-14-6-7-15-16(9-14)23-10-12(17(15)19)8-11-2-4-13(5-3-11)18(20)21/h2-9H,10H2,1H3/b12-8-
InChIKey
HSMKKLGIJSLBBJ-WQLSENKSSA-N
Compound name
(3Z)-7-methoxy-3-[(4-nitrophenyl)methylidene]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.07938 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.086656 169.1
[M+Na]+ 334.068598 175.8
[M-H]- 310.072104 177.3
[M+NH4]+ 329.113203 182.2
[M+K]+ 350.042538 169.0
[M+H-H2O]+ 294.076640 165.2
[M+HCOO]- 356.077581 190.2
[M+CH3COO]- 370.093231 199.7
[M+Na-2H]- 332.054046 176.0
[M]+ 311.07883142 168.8
[M]- 311.07992858 168.8
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.