CID 5277049

Schembl1045221

Structural Information

Molecular Formula
C20H18ClNO4
SMILES
CC1=C(C=CC=C1Cl)CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CCO
InChI
InChI=1S/C20H18ClNO4/c1-12-14(3-2-4-17(12)21)9-13-5-6-18-15(10-13)19(24)16(20(25)26)11-22(18)7-8-23/h2-6,10-11,23H,7-9H2,1H3,(H,25,26)
InChIKey
LYGDKAPIGCRJIH-UHFFFAOYSA-N
Compound name
6-[(3-chloro-2-methylphenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

371.09244 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.09972 183.9
[M+Na]+ 394.08166 194.3
[M-H]- 370.08516 188.3
[M+NH4]+ 389.12626 195.8
[M+K]+ 410.05560 187.3
[M+H-H2O]+ 354.08970 176.2
[M+HCOO]- 416.09064 197.1
[M+CH3COO]- 430.10629 214.2
[M+Na-2H]- 392.06711 185.3
[M]+ 371.09189 189.0
[M]- 371.09299 189.0
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.