CID 15956628

Chembl203001

Structural Information

Molecular Formula
C13H12N2O7
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])N(C=C(C2=O)C(=O)O)COCCO
InChI
InChI=1S/C13H12N2O7/c16-3-4-22-7-14-6-10(13(18)19)12(17)9-2-1-8(15(20)21)5-11(9)14/h1-2,5-6,16H,3-4,7H2,(H,18,19)
InChIKey
MJKXAUZMNJGDAP-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-7-nitro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.06445 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.07173 161.6
[M+Na]+ 331.05367 169.0
[M-H]- 307.05717 162.8
[M+NH4]+ 326.09827 173.8
[M+K]+ 347.02761 162.3
[M+H-H2O]+ 291.06171 158.8
[M+HCOO]- 353.06265 181.5
[M+CH3COO]- 367.07830 194.1
[M+Na-2H]- 329.03912 168.4
[M]+ 308.06390 163.7
[M]- 308.06500 163.7
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

No patent data available for this compound.