CID 381073

Nsc667223

Structural Information

Molecular Formula
C17H15NO5
SMILES
COC1=CC=C(C=C1)C2C(=CC3=C(O2)C(=CC=C3)OC)[N+](=O)[O-]
InChI
InChI=1S/C17H15NO5/c1-21-13-8-6-11(7-9-13)16-14(18(19)20)10-12-4-3-5-15(22-2)17(12)23-16/h3-10,16H,1-2H3
InChIKey
JRKDJDBATCWDAD-UHFFFAOYSA-N
Compound name
8-methoxy-2-(4-methoxyphenyl)-3-nitro-2H-chromene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

313.09503 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.10231 170.2
[M+Na]+ 336.08425 177.2
[M-H]- 312.08775 178.7
[M+NH4]+ 331.12885 183.4
[M+K]+ 352.05819 171.5
[M+H-H2O]+ 296.09229 166.0
[M+HCOO]- 358.09323 192.3
[M+CH3COO]- 372.10888 201.8
[M+Na-2H]- 334.06970 178.0
[M]+ 313.09448 172.7
[M]- 313.09558 172.7
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