CID 3065747

108734-84-5

Structural Information

Molecular Formula
C24H27N3O5
SMILES
CCCC(C(=O)OCC)N1C(=O)N=C(C(=N1)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC
InChI
InChI=1S/C24H27N3O5/c1-5-7-20(23(28)32-6-2)27-24(29)25-21(16-8-12-18(30-3)13-9-16)22(26-27)17-10-14-19(31-4)15-11-17/h8-15,20H,5-7H2,1-4H3
InChIKey
JJHQDDANPWIGKU-UHFFFAOYSA-N
Compound name
ethyl 2-[5,6-bis(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

437.19507 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.202346 206.5
[M+Na]+ 460.184288 213.4
[M-H]- 436.187794 212.3
[M+NH4]+ 455.228893 211.3
[M+K]+ 476.158228 209.2
[M+H-H2O]+ 420.192330 193.7
[M+HCOO]- 482.193271 223.6
[M+CH3COO]- 496.208921 231.5
[M+Na-2H]- 458.169736 206.1
[M]+ 437.19452142 213.7
[M]- 437.19561858 213.7
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