CID 3065750

108734-89-0

Structural Information

Molecular Formula
C22H23N3O3
SMILES
CCOC(=O)C(C)N1C(=O)N=C(C(=N1)C2=CC=C(C=C2)C)C3=CC=C(C=C3)C
InChI
InChI=1S/C22H23N3O3/c1-5-28-21(26)16(4)25-22(27)23-19(17-10-6-14(2)7-11-17)20(24-25)18-12-8-15(3)9-13-18/h6-13,16H,5H2,1-4H3
InChIKey
WZDWERCRCNVQJF-UHFFFAOYSA-N
Compound name
ethyl 2-[5,6-bis(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

377.17395 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.18123 192.2
[M+Na]+ 400.16317 200.7
[M-H]- 376.16667 198.5
[M+NH4]+ 395.20777 199.8
[M+K]+ 416.13711 195.3
[M+H-H2O]+ 360.17121 180.4
[M+HCOO]- 422.17215 209.8
[M+CH3COO]- 436.18780 221.6
[M+Na-2H]- 398.14862 192.7
[M]+ 377.17340 196.1
[M]- 377.17450 196.1
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