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

27
Patents

367.14197 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.14925 186.1
[M+Na]+ 390.13119 194.1
[M-H]- 366.13469 190.1
[M+NH4]+ 385.17579 196.8
[M+K]+ 406.10513 189.0
[M+H-H2O]+ 350.13923 176.9
[M+HCOO]- 412.14017 203.5
[M+CH3COO]- 426.15582 214.5
[M+Na-2H]- 388.11664 188.1
[M]+ 367.14142 190.1
[M]- 367.14252 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