CID 6444523

Brn 1029069

Structural Information

Molecular Formula
C17H12N2O5
SMILES
CC(=O)OC1=CC=CC2=C1N=C(C=C2)/C=C/C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C17H12N2O5/c1-11(20)23-15-4-2-3-12-5-6-13(18-17(12)15)7-8-14-9-10-16(24-14)19(21)22/h2-10H,1H3/b8-7+
InChIKey
GNOCVHJPIRRFKT-BQYQJAHWSA-N
Compound name
[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-8-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.07462 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.08190 173.0
[M+Na]+ 347.06384 181.1
[M-H]- 323.06734 180.9
[M+NH4]+ 342.10844 186.1
[M+K]+ 363.03778 174.3
[M+H-H2O]+ 307.07188 169.1
[M+HCOO]- 369.07282 196.8
[M+CH3COO]- 383.08847 200.0
[M+Na-2H]- 345.04929 179.9
[M]+ 324.07407 176.7
[M]- 324.07517 176.7
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

patents stripe