CID 3065752

108734-91-4

Structural Information

Molecular Formula
C21H20ClN3O4
SMILES
CCOC(=O)C(C)N1C(=O)N=C(C(=N1)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H20ClN3O4/c1-4-29-20(26)13(2)25-21(27)23-18(14-5-9-16(22)10-6-14)19(24-25)15-7-11-17(28-3)12-8-15/h5-13H,4H2,1-3H3
InChIKey
XDNGKSOMPIYGNQ-UHFFFAOYSA-N
Compound name
ethyl 2-[5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.11423 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.12151 194.7
[M+Na]+ 436.10345 204.0
[M-H]- 412.10695 200.9
[M+NH4]+ 431.14805 201.6
[M+K]+ 452.07739 198.3
[M+H-H2O]+ 396.11149 183.2
[M+HCOO]- 458.11243 208.2
[M+CH3COO]- 472.12808 224.2
[M+Na-2H]- 434.08890 195.5
[M]+ 413.11368 201.9
[M]- 413.11478 201.9
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

No patent data available for this compound.