CID 5277111

Schembl1045955

Structural Information

Molecular Formula
C21H21NO4
SMILES
CCC1=CC=CC=C1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CCO
InChI
InChI=1S/C21H21NO4/c1-2-15-5-3-4-6-16(15)11-14-7-8-19-17(12-14)20(24)18(21(25)26)13-22(19)9-10-23/h3-8,12-13,23H,2,9-11H2,1H3,(H,25,26)
InChIKey
GDJYLKHWAWFFMK-UHFFFAOYSA-N
Compound name
6-[(2-ethylphenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

351.14706 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.15434 183.4
[M+Na]+ 374.13628 191.6
[M-H]- 350.13978 187.3
[M+NH4]+ 369.18088 194.8
[M+K]+ 390.11022 185.7
[M+H-H2O]+ 334.14432 174.4
[M+HCOO]- 396.14526 200.6
[M+CH3COO]- 410.16091 212.3
[M+Na-2H]- 372.12173 185.3
[M]+ 351.14651 186.0
[M]- 351.14761 186.0
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

patents stripe