CID 482416

6-[n-(4-ethylcarboxyphenyl)amino]-7-methylthio-5,8-quinolinedione

Structural Information

Molecular Formula
C19H16N2O4S
SMILES
CCOC(=O)C1=CC=C(C=C1)NC2=C(C(=O)C3=C(C2=O)C=CC=N3)SC
InChI
InChI=1S/C19H16N2O4S/c1-3-25-19(24)11-6-8-12(9-7-11)21-15-16(22)13-5-4-10-20-14(13)17(23)18(15)26-2/h4-10,21H,3H2,1-2H3
InChIKey
CGRVNGHAHUPQEI-UHFFFAOYSA-N
Compound name
ethyl 4-[(7-methylsulfanyl-5,8-dioxoquinolin-6-yl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.08307 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.09035 183.7
[M+Na]+ 391.07229 192.0
[M-H]- 367.07579 190.1
[M+NH4]+ 386.11689 195.9
[M+K]+ 407.04623 186.8
[M+H-H2O]+ 351.08033 174.8
[M+HCOO]- 413.08127 199.5
[M+CH3COO]- 427.09692 218.5
[M+Na-2H]- 389.05774 185.4
[M]+ 368.08252 188.7
[M]- 368.08362 188.7
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

No patent data available for this compound.