CID 6055030

802-42-6

Structural Information

Molecular Formula
C17H15N3O5
SMILES
C1=CC=C2C(=C1)C(=CC(=N2)N(CO)CO)/C=C/C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C17H15N3O5/c21-10-19(11-22)16-9-12(14-3-1-2-4-15(14)18-16)5-6-13-7-8-17(25-13)20(23)24/h1-9,21-22H,10-11H2/b6-5+
InChIKey
BQJZSRIIFZFZCL-AATRIKPKSA-N
Compound name
[hydroxymethyl-[4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-2-yl]amino]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.10117 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.10845 175.3
[M+Na]+ 364.09039 181.5
[M-H]- 340.09389 181.7
[M+NH4]+ 359.13499 186.6
[M+K]+ 380.06433 174.5
[M+H-H2O]+ 324.09843 171.1
[M+HCOO]- 386.09937 198.4
[M+CH3COO]- 400.11502 204.0
[M+Na-2H]- 362.07584 182.8
[M]+ 341.10062 177.4
[M]- 341.10172 177.4
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.