CID 15956634

Chembl204908

Structural Information

Molecular Formula
C15H16N2O7
SMILES
CCOC(=O)C1=CN(C2=C(C1=O)C=C(C=C2)[N+](=O)[O-])COCCO
InChI
InChI=1S/C15H16N2O7/c1-2-24-15(20)12-8-16(9-23-6-5-18)13-4-3-10(17(21)22)7-11(13)14(12)19/h3-4,7-8,18H,2,5-6,9H2,1H3
InChIKey
SXFGPYVYZGRHDZ-UHFFFAOYSA-N
Compound name
ethyl 1-(2-hydroxyethoxymethyl)-6-nitro-4-oxoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.09576 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.10304 171.6
[M+Na]+ 359.08498 178.6
[M-H]- 335.08848 173.8
[M+NH4]+ 354.12958 183.4
[M+K]+ 375.05892 172.4
[M+H-H2O]+ 319.09302 168.1
[M+HCOO]- 381.09396 192.4
[M+CH3COO]- 395.10961 201.9
[M+Na-2H]- 357.07043 177.7
[M]+ 336.09521 176.1
[M]- 336.09631 176.1
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.