CID 2921752

Mls000715219

Structural Information

Molecular Formula
C21H21ClN2O4
SMILES
CCC(=O)NC(C1=CC(=C(C=C1)OC)OC)C2=CC(=C3C=CC=NC3=C2O)Cl
InChI
InChI=1S/C21H21ClN2O4/c1-4-18(25)24-19(12-7-8-16(27-2)17(10-12)28-3)14-11-15(22)13-6-5-9-23-20(13)21(14)26/h5-11,19,26H,4H2,1-3H3,(H,24,25)
InChIKey
ZMWXCFUGRBATKA-UHFFFAOYSA-N
Compound name
N-[(5-chloro-8-hydroxyquinolin-7-yl)-(3,4-dimethoxyphenyl)methyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

17
Patents

400.119 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.12628 192.8
[M+Na]+ 423.10822 200.8
[M-H]- 399.11172 198.0
[M+NH4]+ 418.15282 203.6
[M+K]+ 439.08216 195.6
[M+H-H2O]+ 383.11626 184.2
[M+HCOO]- 445.11720 207.1
[M+CH3COO]- 459.13285 224.1
[M+Na-2H]- 421.09367 194.3
[M]+ 400.11845 199.1
[M]- 400.11955 199.1
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

patents stripe