CID 135566046

417717-04-5

Structural Information

Molecular Formula
C20H17ClN4O4
SMILES
C1CC1NC(=O)NC2=C(C=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)O)C(=O)N)Cl
InChI
InChI=1S/C20H17ClN4O4/c21-14-7-11(3-4-15(14)25-20(28)24-10-1-2-10)29-18-5-6-23-16-9-17(26)13(19(22)27)8-12(16)18/h3-10,26H,1-2H2,(H2,22,27)(H2,24,25,28)
InChIKey
XEZZOIWZFIDBIQ-UHFFFAOYSA-N
Compound name
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-hydroxyquinoline-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1442
References

30
Patents

412.09384 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.10112 186.3
[M+Na]+ 435.08306 194.8
[M-H]- 411.08656 194.4
[M+NH4]+ 430.12766 191.1
[M+K]+ 451.05700 187.9
[M+H-H2O]+ 395.09110 178.7
[M+HCOO]- 457.09204 203.4
[M+CH3COO]- 471.10769 230.1
[M+Na-2H]- 433.06851 189.5
[M]+ 412.09329 190.7
[M]- 412.09439 190.7
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

patents stripe