CID 6479059

Schembl9976010

Structural Information

Molecular Formula
C17H11NO4
SMILES
C1=CC=C2C(=C1)C(=O)C=C(O2)/C=C/C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H11NO4/c19-16-11-14(22-17-4-2-1-3-15(16)17)10-7-12-5-8-13(9-6-12)18(20)21/h1-11H/b10-7+
InChIKey
CCDRTIJYUQSKQL-JXMROGBWSA-N
Compound name
2-[(E)-2-(4-nitrophenyl)ethenyl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

293.06882 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.07610 164.7
[M+Na]+ 316.05804 172.7
[M-H]- 292.06154 173.3
[M+NH4]+ 311.10264 178.6
[M+K]+ 332.03198 164.9
[M+H-H2O]+ 276.06608 160.7
[M+HCOO]- 338.06702 188.4
[M+CH3COO]- 352.08267 195.8
[M+Na-2H]- 314.04349 173.8
[M]+ 293.06827 165.4
[M]- 293.06937 165.4
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

patents stripe