CID 5277032

Schembl11948638

Structural Information

Molecular Formula
C19H16N2O6
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CCO
InChI
InChI=1S/C19H16N2O6/c22-7-6-20-11-16(19(24)25)18(23)15-10-13(4-5-17(15)20)8-12-2-1-3-14(9-12)21(26)27/h1-5,9-11,22H,6-8H2,(H,24,25)
InChIKey
OZCANHUXJRXCMB-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethyl)-6-[(3-nitrophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

368.10083 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.10811 182.0
[M+Na]+ 391.09005 188.5
[M-H]- 367.09355 186.1
[M+NH4]+ 386.13465 191.3
[M+K]+ 407.06399 179.7
[M+H-H2O]+ 351.09809 177.3
[M+HCOO]- 413.09903 200.7
[M+CH3COO]- 427.11468 207.4
[M+Na-2H]- 389.07550 187.1
[M]+ 368.10028 182.4
[M]- 368.10138 182.4
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

patents stripe