CID 9647062

477731-25-2

Structural Information

Molecular Formula
C18H12Cl3N3O2
SMILES
C1=CC=C2C(=C1)C=C(C(=N2)Cl)/C=N/NC(=O)COC3=C(C(=CC=C3)Cl)Cl
InChI
InChI=1S/C18H12Cl3N3O2/c19-13-5-3-7-15(17(13)20)26-10-16(25)24-22-9-12-8-11-4-1-2-6-14(11)23-18(12)21/h1-9H,10H2,(H,24,25)/b22-9+
InChIKey
NMHCDRUNBXLMJC-LSFURLLWSA-N
Compound name
N-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-2-(2,3-dichlorophenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.9995 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.00678 188.7
[M+Na]+ 429.98872 198.4
[M-H]- 405.99222 194.2
[M+NH4]+ 425.03332 200.8
[M+K]+ 445.96266 191.3
[M+H-H2O]+ 389.99676 180.8
[M+HCOO]- 451.99770 198.2
[M+CH3COO]- 466.01335 198.2
[M+Na-2H]- 427.97417 192.6
[M]+ 406.99895 195.2
[M]- 407.00005 195.2
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

No patent data available for this compound.