CID 5277117

Schembl1046189

Structural Information

Molecular Formula
C21H21NO5
SMILES
CCOC1=CC=CC=C1CC2=CC3=C(C=C2)N(C=C(C3=O)C(=O)O)CCO
InChI
InChI=1S/C21H21NO5/c1-2-27-19-6-4-3-5-15(19)11-14-7-8-18-16(12-14)20(24)17(21(25)26)13-22(18)9-10-23/h3-8,12-13,23H,2,9-11H2,1H3,(H,25,26)
InChIKey
GYAMRUROOULYQJ-UHFFFAOYSA-N
Compound name
6-[(2-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

367.14197 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.149246 186.1
[M+Na]+ 390.131188 194.1
[M-H]- 366.134694 190.1
[M+NH4]+ 385.175793 196.8
[M+K]+ 406.105128 189.0
[M+H-H2O]+ 350.139230 176.9
[M+HCOO]- 412.140171 203.5
[M+CH3COO]- 426.155821 214.5
[M+Na-2H]- 388.116636 188.1
[M]+ 367.14142142 190.1
[M]- 367.14251858 190.1
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