CID 54684086

303093-31-4

Structural Information

Molecular Formula
C21H21IN2O3
SMILES
CCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=C(C=C3)I)O
InChI
InChI=1S/C21H21IN2O3/c1-2-3-6-13-24-17-8-5-4-7-16(17)19(25)18(21(24)27)20(26)23-15-11-9-14(22)10-12-15/h4-5,7-12,25H,2-3,6,13H2,1H3,(H,23,26)
InChIKey
AXZBWYOYUVFNDG-UHFFFAOYSA-N
Compound name
4-hydroxy-N-(4-iodophenyl)-2-oxo-1-pentylquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

476.0597 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.06698 197.8
[M+Na]+ 499.04892 198.1
[M-H]- 475.05242 195.3
[M+NH4]+ 494.09352 204.2
[M+K]+ 515.02286 198.2
[M+H-H2O]+ 459.05696 184.5
[M+HCOO]- 521.05790 211.9
[M+CH3COO]- 535.07355 225.8
[M+Na-2H]- 497.03437 188.3
[M]+ 476.05915 196.9
[M]- 476.06025 196.9
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