CID 54687745

Oprea1_384184

Structural Information

Molecular Formula
C20H18N2O5
SMILES
CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3C(=O)OC)O
InChI
InChI=1S/C20H18N2O5/c1-3-22-15-11-7-5-9-13(15)17(23)16(19(22)25)18(24)21-14-10-6-4-8-12(14)20(26)27-2/h4-11,23H,3H2,1-2H3,(H,21,24)
InChIKey
BQROTTGPJNMYNV-UHFFFAOYSA-N
Compound name
methyl 2-[(1-ethyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

366.12158 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.12886 184.1
[M+Na]+ 389.11080 192.1
[M-H]- 365.11430 189.7
[M+NH4]+ 384.15540 195.1
[M+K]+ 405.08474 188.2
[M+H-H2O]+ 349.11884 174.8
[M+HCOO]- 411.11978 203.7
[M+CH3COO]- 425.13543 218.1
[M+Na-2H]- 387.09625 186.6
[M]+ 366.12103 187.5
[M]- 366.12213 187.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe