CID 71355944

160161-65-9

Structural Information

Molecular Formula
C17H13ClN2O5
SMILES
C1=CC2=C(C(=C1)OCCO)C(=O)C(=NN2C3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C17H13ClN2O5/c18-10-4-6-11(7-5-10)20-12-2-1-3-13(25-9-8-21)14(12)16(22)15(19-20)17(23)24/h1-7,21H,8-9H2,(H,23,24)
InChIKey
YBJKMXUEXSRQBN-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-5-(2-hydroxyethoxy)-4-oxocinnoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.0513 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.058576 177.0
[M+Na]+ 383.040518 187.5
[M-H]- 359.044024 180.1
[M+NH4]+ 378.085123 187.5
[M+K]+ 399.014458 181.5
[M+H-H2O]+ 343.048560 168.4
[M+HCOO]- 405.049501 190.0
[M+CH3COO]- 419.065151 209.1
[M+Na-2H]- 381.025966 181.0
[M]+ 360.05075142 182.5
[M]- 360.05184858 182.5
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.