CID 482414

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

Structural Information

Molecular Formula
C20H18N2O4S
SMILES
CSC1=C(C(=O)C2=C(C1=O)N=CC=C2)NC3=CC=C(C=C3)CCCC(=O)O
InChI
InChI=1S/C20H18N2O4S/c1-27-20-17(18(25)14-5-3-11-21-16(14)19(20)26)22-13-9-7-12(8-10-13)4-2-6-15(23)24/h3,5,7-11,22H,2,4,6H2,1H3,(H,23,24)
InChIKey
GFZVPFRZHPIOHA-UHFFFAOYSA-N
Compound name
4-[4-[(7-methylsulfanyl-5,8-dioxoquinolin-6-yl)amino]phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.09872 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.10600 187.5
[M+Na]+ 405.08794 194.7
[M-H]- 381.09144 192.2
[M+NH4]+ 400.13254 198.3
[M+K]+ 421.06188 188.5
[M+H-H2O]+ 365.09598 178.7
[M+HCOO]- 427.09692 201.4
[M+CH3COO]- 441.11257 219.9
[M+Na-2H]- 403.07339 188.4
[M]+ 382.09817 191.1
[M]- 382.09927 191.1
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.